4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C21H27N9 — CID 154827137

IUPAC4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCC(C)CC3)c3c(ccn3-c3cnn(C)c3)n2)n[nH]1
InChIInChI=1S/C21H27N9/c1-13-4-6-15(7-5-13)23-20-19-17(8-9-30(19)16-11-22-29(3)12-16)24-21(26-20)25-18-10-14(2)27-28-18/h8-13,15H,4-7H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyWXXHXSNSYIWJNX-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.92
Rot. Bonds5

About 4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 154827137) has the molecular formula C21H27N9 and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID154827137
Molecular FormulaC21H27N9
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCC(C)CC3)c3c(ccn3-c3cnn(C)c3)n2)n[nH]1
InChIInChI=1S/C21H27N9/c1-13-4-6-15(7-5-13)23-20-19-17(8-9-30(19)16-11-22-29(3)12-16)24-21(26-20)25-18-10-14(2)27-28-18/h8-13,15H,4-7H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyWXXHXSNSYIWJNX-UHFFFAOYSA-N
XLogP3.92
TPSA101.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 154827137) is 4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC3CCC(C)CC3)c3c(ccn3-c3cnn(C)c3)n2)n[nH]1.
What is the InChIKey of 4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is WXXHXSNSYIWJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9/c1-13-4-6-15(7-5-13)23-20-19-17(8-9-30(19)16-11-22-29(3)12-16)24-21(26-20)25-18-10-14(2)27-28-18/h8-13,15H,4-7H2,1-3H3,(H3,23,24,25,26,27,28).
What are the key properties of 4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 405.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylcyclohexyl)-5-(1-methylpyrazol-4-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154827137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).