1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine

C22H27N9 — CID 123648611

IUPAC1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine
SMILESCN1c2cnn(C)c2C=NC1c1cnc(N2CCC(N)CC2)nc1-c1ccc(N)cc1
InChIInChI=1S/C22H27N9/c1-29-18-13-27-30(2)19(18)12-25-21(29)17-11-26-22(31-9-7-16(24)8-10-31)28-20(17)14-3-5-15(23)6-4-14/h3-6,11-13,16,21H,7-10,23-24H2,1-2H3
InChIKeyWMVRTJKUMUNJBK-UHFFFAOYSA-N
MW417.52 g/mol
LogP1.95
Rot. Bonds3

About 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine

1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine (PubChem CID 123648611) has the molecular formula C22H27N9 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine
PubChem CID123648611
Molecular FormulaC22H27N9
Molecular Weight417.52 g/mol
Exact Mass417.24
IUPAC Name1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine
SMILESCN1c2cnn(C)c2C=NC1c1cnc(N2CCC(N)CC2)nc1-c1ccc(N)cc1
InChIInChI=1S/C22H27N9/c1-29-18-13-27-30(2)19(18)12-25-21(29)17-11-26-22(31-9-7-16(24)8-10-31)28-20(17)14-3-5-15(23)6-4-14/h3-6,11-13,16,21H,7-10,23-24H2,1-2H3
InChIKeyWMVRTJKUMUNJBK-UHFFFAOYSA-N
XLogP1.95
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine?
The IUPAC name of 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine (CID 123648611) is 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine?
The canonical SMILES for 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine is CN1c2cnn(C)c2C=NC1c1cnc(N2CCC(N)CC2)nc1-c1ccc(N)cc1.
What is the InChIKey of 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine?
The InChIKey is WMVRTJKUMUNJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9/c1-29-18-13-27-30(2)19(18)12-25-21(29)17-11-26-22(31-9-7-16(24)8-10-31)28-20(17)14-3-5-15(23)6-4-14/h3-6,11-13,16,21H,7-10,23-24H2,1-2H3.
What are the key properties of 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine?
1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine has a molecular weight of 417.52 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)-5-(1,4-dimethyl-5H-pyrazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-yl]piperidin-4-amine is sourced from PubChem (CID 123648611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).