1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea

C26H29N9O — CID 70654826

IUPAC1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea
SMILESCc1nc(Nc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C26H29N9O/c1-18-27-23(17-25(28-18)35-14-12-34(2)13-15-35)31-24-16-22(32-33-24)19-8-10-21(11-9-19)30-26(36)29-20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3,(H2,29,30,36)(H2,27,28,31,32,33)
InChIKeyZQVJTXFHNNTZEH-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.31
Rot. Bonds6

About 1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea

1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea (PubChem CID 70654826) has the molecular formula C26H29N9O and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea
PubChem CID70654826
Molecular FormulaC26H29N9O
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea
SMILESCc1nc(Nc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C26H29N9O/c1-18-27-23(17-25(28-18)35-14-12-34(2)13-15-35)31-24-16-22(32-33-24)19-8-10-21(11-9-19)30-26(36)29-20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3,(H2,29,30,36)(H2,27,28,31,32,33)
InChIKeyZQVJTXFHNNTZEH-UHFFFAOYSA-N
XLogP4.31
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea (CID 70654826) is 1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea is Cc1nc(Nc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of 1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea?
The InChIKey is ZQVJTXFHNNTZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O/c1-18-27-23(17-25(28-18)35-14-12-34(2)13-15-35)31-24-16-22(32-33-24)19-8-10-21(11-9-19)30-26(36)29-20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3,(H2,29,30,36)(H2,27,28,31,32,33).
What are the key properties of 1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea?
1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea has a molecular weight of 483.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 70654826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).