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

C22H27N7O — CID 59757958

IUPAC4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C22H27N7O/c1-2-4-16(3-1)19-15-21(28-27-19)25-20-9-10-23-22(26-20)24-17-5-7-18(8-6-17)29-11-13-30-14-12-29/h5-10,15-16H,1-4,11-14H2,(H3,23,24,25,26,27,28)
InChIKeyJFHCNUXVKFKFBM-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.18
Rot. Bonds6

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

4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 59757958) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID59757958
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C22H27N7O/c1-2-4-16(3-1)19-15-21(28-27-19)25-20-9-10-23-22(26-20)24-17-5-7-18(8-6-17)29-11-13-30-14-12-29/h5-10,15-16H,1-4,11-14H2,(H3,23,24,25,26,27,28)
InChIKeyJFHCNUXVKFKFBM-UHFFFAOYSA-N
XLogP4.18
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.18
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-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 59757958) is 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is c1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JFHCNUXVKFKFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-2-4-16(3-1)19-15-21(28-27-19)25-20-9-10-23-22(26-20)24-17-5-7-18(8-6-17)29-11-13-30-14-12-29/h5-10,15-16H,1-4,11-14H2,(H3,23,24,25,26,27,28).
What are the key properties of 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 405.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59757958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).