2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide

C29H31N9O — CID 166630342

IUPAC2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc(Nc2cc(-c3cnn(C)c3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)n[nH]1
InChIInChI=1S/C29H31N9O/c1-18(2)21-7-11-23(12-8-21)31-28(39)14-20-5-9-24(10-6-20)32-29-33-25(22-16-30-38(4)17-22)15-26(35-29)34-27-13-19(3)36-37-27/h5-13,15-18H,14H2,1-4H3,(H,31,39)(H3,32,33,34,35,36,37)
InChIKeyPUXKUKAJNLBSKU-UHFFFAOYSA-N
MW521.63 g/mol
LogP5.70
Rot. Bonds9

About 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide

2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 166630342) has the molecular formula C29H31N9O and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID166630342
Molecular FormulaC29H31N9O
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Name2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc(Nc2cc(-c3cnn(C)c3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)n[nH]1
InChIInChI=1S/C29H31N9O/c1-18(2)21-7-11-23(12-8-21)31-28(39)14-20-5-9-24(10-6-20)32-29-33-25(22-16-30-38(4)17-22)15-26(35-29)34-27-13-19(3)36-37-27/h5-13,15-18H,14H2,1-4H3,(H,31,39)(H3,32,33,34,35,36,37)
InChIKeyPUXKUKAJNLBSKU-UHFFFAOYSA-N
XLogP5.70
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (CID 166630342) is 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide is Cc1cc(Nc2cc(-c3cnn(C)c3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)n[nH]1.
What is the InChIKey of 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is PUXKUKAJNLBSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O/c1-18(2)21-7-11-23(12-8-21)31-28(39)14-20-5-9-24(10-6-20)32-29-33-25(22-16-30-38(4)17-22)15-26(35-29)34-27-13-19(3)36-37-27/h5-13,15-18H,14H2,1-4H3,(H,31,39)(H3,32,33,34,35,36,37).
What are the key properties of 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 521.63 g/mol, XLogP of 5.70, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 166630342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).