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

C32H38N10O — CID 166627612

IUPAC2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc(Nc2cc(-c3cnn(CCN(C)C)c3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)n[nH]1
InChIInChI=1S/C32H38N10O/c1-21(2)24-8-12-26(13-9-24)34-31(43)17-23-6-10-27(11-7-23)35-32-36-28(25-19-33-42(20-25)15-14-41(4)5)18-29(38-32)37-30-16-22(3)39-40-30/h6-13,16,18-21H,14-15,17H2,1-5H3,(H,34,43)(H3,35,36,37,38,39,40)
InChIKeyOYQGBGQHUJGFFK-UHFFFAOYSA-N
MW578.73 g/mol
LogP5.73
Rot. Bonds12

About 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-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-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 166627612) has the molecular formula C32H38N10O and a molecular weight of 578.73 g/mol. Its IUPAC name is 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-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-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID166627612
Molecular FormulaC32H38N10O
Molecular Weight578.73 g/mol
Exact Mass578.32
IUPAC Name2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1cc(Nc2cc(-c3cnn(CCN(C)C)c3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)n[nH]1
InChIInChI=1S/C32H38N10O/c1-21(2)24-8-12-26(13-9-24)34-31(43)17-23-6-10-27(11-7-23)35-32-36-28(25-19-33-42(20-25)15-14-41(4)5)18-29(38-32)37-30-16-22(3)39-40-30/h6-13,16,18-21H,14-15,17H2,1-5H3,(H,34,43)(H3,35,36,37,38,39,40)
InChIKeyOYQGBGQHUJGFFK-UHFFFAOYSA-N
XLogP5.73
TPSA128.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-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-[2-(dimethylamino)ethyl]pyrazol-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-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (CID 166627612) is 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-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-[2-(dimethylamino)ethyl]pyrazol-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-[2-(dimethylamino)ethyl]pyrazol-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(CCN(C)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-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is OYQGBGQHUJGFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N10O/c1-21(2)24-8-12-26(13-9-24)34-31(43)17-23-6-10-27(11-7-23)35-32-36-28(25-19-33-42(20-25)15-14-41(4)5)18-29(38-32)37-30-16-22(3)39-40-30/h6-13,16,18-21H,14-15,17H2,1-5H3,(H,34,43)(H3,35,36,37,38,39,40).
What are the key properties of 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-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-[2-(dimethylamino)ethyl]pyrazol-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 578.73 g/mol, XLogP of 5.73, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-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 166627612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).