4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C21H25N7OS — CID 158251550

IUPAC4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Cc2nc(NC3CCC(O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C21H25N7OS/c1-13-9-17(30-26-13)10-19-24-18-7-8-28(15-11-22-27(2)12-15)20(18)21(25-19)23-14-3-5-16(29)6-4-14/h7-9,11-12,14,16,29H,3-6,10H2,1-2H3,(H,23,24,25)
InChIKeyTUDPDTHBEGLPPV-UHFFFAOYSA-N
MW423.55 g/mol
LogP3.23
Rot. Bonds5

About 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 158251550) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID158251550
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCc1cc(Cc2nc(NC3CCC(O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C21H25N7OS/c1-13-9-17(30-26-13)10-19-24-18-7-8-28(15-11-22-27(2)12-15)20(18)21(25-19)23-14-3-5-16(29)6-4-14/h7-9,11-12,14,16,29H,3-6,10H2,1-2H3,(H,23,24,25)
InChIKeyTUDPDTHBEGLPPV-UHFFFAOYSA-N
XLogP3.23
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 158251550) is 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1cc(Cc2nc(NC3CCC(O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is TUDPDTHBEGLPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-13-9-17(30-26-13)10-19-24-18-7-8-28(15-11-22-27(2)12-15)20(18)21(25-19)23-14-3-5-16(29)6-4-14/h7-9,11-12,14,16,29H,3-6,10H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 423.55 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 158251550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).