bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide

C67H82N22O3S3 — CID 158020180

About bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide

bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 158020180) has the molecular formula C67H82N22O3S3 and a molecular weight of 1339.74 g/mol. Its IUPAC name is bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
• PubChem CID: 158020180
• Molecular Formula: C67H82N22O3S3
• Molecular Weight: 1339.74 g/mol
• Exact Mass: 1338.61
• IUPAC Name: bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1.COC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1.COC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1
• InChI: InChI=1S/C23H28N8OS.2C22H27N7OS/c1-14-10-19(33-29-14)11-21-27-20-8-9-31(18-12-24-30(3)13-18)22(20)23(28-21)26-17-6-4-16(5-7-17)25-15(2)32;2*1-14-10-18(31-27-14)11-20-25-19-8-9-29(16-12-23-28(2)13-16)21(19)22(26-20)24-15-4-6-17(30-3)7-5-15/h8-10,12-13,16-17H,4-7,11H2,1-3H3,(H,25,32)(H,26,27,28);2*8-10,12-13,15,17H,4-7,11H2,1-3H3,(H,24,25,26)
• InChIKey: FFYSDOCICSJFLK-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 267.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.74
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?

The IUPAC name of bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 158020180) is bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide.

What is the SMILES notation for bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?

The canonical SMILES for bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1.COC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1.COC1CCC(Nc2nc(Cc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)CC1.

What is the InChIKey of bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?

The InChIKey is FFYSDOCICSJFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8OS.2C22H27N7OS/c1-14-10-19(33-29-14)11-21-27-20-8-9-31(18-12-24-30(3)13-18)22(20)23(28-21)26-17-6-4-16(5-7-17)25-15(2)32;2*1-14-10-18(31-27-14)11-20-25-19-8-9-29(16-12-23-28(2)13-16)21(19)22(26-20)24-15-4-6-17(30-3)7-5-15/h8-10,12-13,16-17H,4-7,11H2,1-3H3,(H,25,32)(H,26,27,28);2*8-10,12-13,15,17H,4-7,11H2,1-3H3,(H,24,25,26).

What are the key properties of bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?

bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 1339.74 g/mol, XLogP of 11.13, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-(4-methoxycyclohexyl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine);N-[4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 158020180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).