cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol

C127H150N44O3S6 — CID 158453033

About cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol

cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol (PubChem CID 158453033) has the molecular formula C127H150N44O3S6 and a molecular weight of 2533.30 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol
• PubChem CID: 158453033
• Molecular Formula: C127H150N44O3S6
• Molecular Weight: 2533.30 g/mol
• Exact Mass: 2531.13
• IUPAC Name: cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol
• SMILES: Cc1cc(Cc2nc(NC3CC(C)(O)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.Cc1cc(Cc2nc(NC3CC(N4CCCCC4)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.Cc1cc(Cc2nc(NC3CC(N4CCCCC4)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.Cc1cc(Cc2nc(NC3CC(O)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.Cc1cc(Cc2nc(NC3CCCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.Cc1cc(Cc2nc(N[C@H]3CC[C@@H](O)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1
• InChI: InChI=1S/2C24H30N8S.2C20H23N7OS.C20H23N7S.C19H21N7OS/c2*1-16-10-20(33-29-16)13-22-27-21-6-9-32(19-14-25-30(2)15-19)23(21)24(28-22)26-17-11-18(12-17)31-7-4-3-5-8-31;1-12-6-15(29-25-12)7-17-23-16-4-5-27(14-10-21-26(3)11-14)18(16)19(24-17)22-13-8-20(2,28)9-13;1-12-7-16(29-25-12)9-18-23-17-5-6-27(14-10-21-26(2)11-14)19(17)20(24-18)22-13-3-4-15(28)8-13;1-13-9-16(28-25-13)10-18-23-17-7-8-27(15-11-21-26(2)12-15)19(17)20(24-18)22-14-5-3-4-6-14;1-11-5-15(28-24-11)8-17-22-16-3-4-26(13-9-20-25(2)10-13)18(16)19(23-17)21-12-6-14(27)7-12/h2*6,9-10,14-15,17-18H,3-5,7-8,11-13H2,1-2H3,(H,26,27,28);4-6,10-11,13,28H,7-9H2,1-3H3,(H,22,23,24);5-7,10-11,13,15,28H,3-4,8-9H2,1-2H3,(H,22,23,24);7-9,11-12,14H,3-6,10H2,1-2H3,(H,22,23,24);3-5,9-10,12,14,27H,6-8H2,1-2H3,(H,21,22,23)/t;;;13-,15+;;/m...0../s1
• InChIKey: HEFQISAMHKZVPO-PWBIXGRLSA-N
• XLogP: 19.86
• TPSA: 507.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 53
• Rotatable Bonds: 32
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2533.30
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	53

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol?

The IUPAC name of cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol (CID 158453033) is cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol.

What is the SMILES notation for cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol?

The canonical SMILES for cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol is Cc1cc(Cc2nc(NC3CC(C)(O)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.Cc1cc(Cc2nc(NC3CC(N4CCCCC4)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.Cc1cc(Cc2nc(NC3CC(N4CCCCC4)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.Cc1cc(Cc2nc(NC3CC(O)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.Cc1cc(Cc2nc(NC3CCCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.Cc1cc(Cc2nc(N[C@H]3CC[C@@H](O)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.

What is the InChIKey of cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol?

The InChIKey is HEFQISAMHKZVPO-PWBIXGRLSA-N. The full InChI is InChI=1S/2C24H30N8S.2C20H23N7OS.C20H23N7S.C19H21N7OS/c2*1-16-10-20(33-29-16)13-22-27-21-6-9-32(19-14-25-30(2)15-19)23(21)24(28-22)26-17-11-18(12-17)31-7-4-3-5-8-31;1-12-6-15(29-25-12)7-17-23-16-4-5-27(14-10-21-26(3)11-14)18(16)19(24-17)22-13-8-20(2,28)9-13;1-12-7-16(29-25-12)9-18-23-17-5-6-27(14-10-21-26(2)11-14)19(17)20(24-18)22-13-3-4-15(28)8-13;1-13-9-16(28-25-13)10-18-23-17-7-8-27(15-11-21-26(2)12-15)19(17)20(24-18)22-14-5-3-4-6-14;1-11-5-15(28-24-11)8-17-22-16-3-4-26(13-9-20-25(2)10-13)18(16)19(23-17)21-12-6-14(27)7-12/h2*6,9-10,14-15,17-18H,3-5,7-8,11-13H2,1-2H3,(H,26,27,28);4-6,10-11,13,28H,7-9H2,1-3H3,(H,22,23,24);5-7,10-11,13,15,28H,3-4,8-9H2,1-2H3,(H,22,23,24);7-9,11-12,14H,3-6,10H2,1-2H3,(H,22,23,24);3-5,9-10,12,14,27H,6-8H2,1-2H3,(H,21,22,23)/t;;;13-,15+;;/m...0../s1.

What are the key properties of cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol?

cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol has a molecular weight of 2533.30 g/mol, XLogP of 19.86, 32 rotatable bonds, 9 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;N-cyclopentyl-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;1-methyl-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol;bis(5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]-N-(3-piperidin-1-ylcyclobutyl)pyrrolo[3,2-d]pyrimidin-4-amine);3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 158453033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).