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

C33H43N9O — CID 166630800

IUPAC2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)Cc2ccc(Nc3nc(Nc4cc(C(C)(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)cc1
InChIInChI=1S/C33H43N9O/c1-22(2)24-9-13-25(14-10-24)34-31(43)19-23-7-11-26(12-8-23)35-32-37-28(36-29-20-27(39-40-29)33(3,4)5)21-30(38-32)42-17-15-41(6)16-18-42/h7-14,20-22H,15-19H2,1-6H3,(H,34,43)(H3,35,36,37,38,39,40)
InChIKeySYBJADXNBDBUMM-UHFFFAOYSA-N
MW581.77 g/mol
LogP6.04
Rot. Bonds9

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

2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 166630800) has the molecular formula C33H43N9O and a molecular weight of 581.77 g/mol. Its IUPAC name is 2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID166630800
Molecular FormulaC33H43N9O
Molecular Weight581.77 g/mol
Exact Mass581.36
IUPAC Name2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)Cc2ccc(Nc3nc(Nc4cc(C(C)(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)cc1
InChIInChI=1S/C33H43N9O/c1-22(2)24-9-13-25(14-10-24)34-31(43)19-23-7-11-26(12-8-23)35-32-37-28(36-29-20-27(39-40-29)33(3,4)5)21-30(38-32)42-17-15-41(6)16-18-42/h7-14,20-22H,15-19H2,1-6H3,(H,34,43)(H3,35,36,37,38,39,40)
InChIKeySYBJADXNBDBUMM-UHFFFAOYSA-N
XLogP6.04
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)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-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (CID 166630800) is 2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)Cc2ccc(Nc3nc(Nc4cc(C(C)(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is SYBJADXNBDBUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N9O/c1-22(2)24-9-13-25(14-10-24)34-31(43)19-23-7-11-26(12-8-23)35-32-37-28(36-29-20-27(39-40-29)33(3,4)5)21-30(38-32)42-17-15-41(6)16-18-42/h7-14,20-22H,15-19H2,1-6H3,(H,34,43)(H3,35,36,37,38,39,40).
What are the key properties of 2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 581.77 g/mol, XLogP of 6.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 166630800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).