2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C22H29N9 — CID 135129304

IUPAC2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)Nc1nc(Nc2cnn(C3CCCCC3)c2)nc2ccn(-c3cnn(C)c3)c12
InChIInChI=1S/C22H29N9/c1-15(2)25-21-20-19(9-10-30(20)18-12-23-29(3)14-18)27-22(28-21)26-16-11-24-31(13-16)17-7-5-4-6-8-17/h9-15,17H,4-8H2,1-3H3,(H2,25,26,27,28)
InChIKeyBWMMXPAWGOPWMS-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.42
Rot. Bonds6

About 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine

2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 135129304) has the molecular formula C22H29N9 and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID135129304
Molecular FormulaC22H29N9
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC Name2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)Nc1nc(Nc2cnn(C3CCCCC3)c2)nc2ccn(-c3cnn(C)c3)c12
InChIInChI=1S/C22H29N9/c1-15(2)25-21-20-19(9-10-30(20)18-12-23-29(3)14-18)27-22(28-21)26-16-11-24-31(13-16)17-7-5-4-6-8-17/h9-15,17H,4-8H2,1-3H3,(H2,25,26,27,28)
InChIKeyBWMMXPAWGOPWMS-UHFFFAOYSA-N
XLogP4.42
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 135129304) is 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CC(C)Nc1nc(Nc2cnn(C3CCCCC3)c2)nc2ccn(-c3cnn(C)c3)c12.
What is the InChIKey of 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is BWMMXPAWGOPWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9/c1-15(2)25-21-20-19(9-10-30(20)18-12-23-29(3)14-18)27-22(28-21)26-16-11-24-31(13-16)17-7-5-4-6-8-17/h9-15,17H,4-8H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 419.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-cyclohexylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)-4-N-propan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 135129304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).