4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

C21H25N7O — CID 59757920

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C21H25N7O/c1-14-13-22-21(25-20(14)24-19-12-18(26-27-19)15-2-3-15)23-16-4-6-17(7-5-16)28-8-10-29-11-9-28/h4-7,12-13,15H,2-3,8-11H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyMTBPMEOQBBCHES-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.71
Rot. Bonds6

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 59757920) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID59757920
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C21H25N7O/c1-14-13-22-21(25-20(14)24-19-12-18(26-27-19)15-2-3-15)23-16-4-6-17(7-5-16)28-8-10-29-11-9-28/h4-7,12-13,15H,2-3,8-11H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyMTBPMEOQBBCHES-UHFFFAOYSA-N
XLogP3.71
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 59757920) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is MTBPMEOQBBCHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-14-13-22-21(25-20(14)24-19-12-18(26-27-19)15-2-3-15)23-16-4-6-17(7-5-16)28-8-10-29-11-9-28/h4-7,12-13,15H,2-3,8-11H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 391.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59757920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).