4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

C25H29N9O — CID 11605244

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1
InChIInChI=1S/C25H29N9O/c1-33-9-11-34(12-10-33)24-15-22(27-23-14-20(30-31-23)18-7-8-18)28-25(29-24)26-16-19-13-21(32-35-19)17-5-3-2-4-6-17/h2-6,13-15,18H,7-12,16H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyBCDNXOSQMHQCPK-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.84
Rot. Bonds8

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 11605244) has the molecular formula C25H29N9O and a molecular weight of 471.57 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID11605244
Molecular FormulaC25H29N9O
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1
InChIInChI=1S/C25H29N9O/c1-33-9-11-34(12-10-33)24-15-22(27-23-14-20(30-31-23)18-7-8-18)28-25(29-24)26-16-19-13-21(32-35-19)17-5-3-2-4-6-17/h2-6,13-15,18H,7-12,16H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyBCDNXOSQMHQCPK-UHFFFAOYSA-N
XLogP3.84
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 11605244) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is BCDNXOSQMHQCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O/c1-33-9-11-34(12-10-33)24-15-22(27-23-14-20(30-31-23)18-7-8-18)28-25(29-24)26-16-19-13-21(32-35-19)17-5-3-2-4-6-17/h2-6,13-15,18H,7-12,16H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 471.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11605244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).