3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide

C27H30ClN7O — CID 142210108

IUPAC3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)CCN(C)Cc1cc(Cl)cc(Nc2nccc(-c3ccnn3-c3ccccc3)n2)c1
InChIInChI=1S/C27H30ClN7O/c1-4-34(3)26(36)12-15-33(2)19-20-16-21(28)18-22(17-20)31-27-29-13-10-24(32-27)25-11-14-30-35(25)23-8-6-5-7-9-23/h5-11,13-14,16-18H,4,12,15,19H2,1-3H3,(H,29,31,32)
InChIKeyWONUADARXYPWPF-UHFFFAOYSA-N
MW504.04 g/mol
LogP5.03
Rot. Bonds10

About 3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide

3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide (PubChem CID 142210108) has the molecular formula C27H30ClN7O and a molecular weight of 504.04 g/mol. Its IUPAC name is 3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide
PubChem CID142210108
Molecular FormulaC27H30ClN7O
Molecular Weight504.04 g/mol
Exact Mass503.22
IUPAC Name3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)CCN(C)Cc1cc(Cl)cc(Nc2nccc(-c3ccnn3-c3ccccc3)n2)c1
InChIInChI=1S/C27H30ClN7O/c1-4-34(3)26(36)12-15-33(2)19-20-16-21(28)18-22(17-20)31-27-29-13-10-24(32-27)25-11-14-30-35(25)23-8-6-5-7-9-23/h5-11,13-14,16-18H,4,12,15,19H2,1-3H3,(H,29,31,32)
InChIKeyWONUADARXYPWPF-UHFFFAOYSA-N
XLogP5.03
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.04
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine
CID 142210116
4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid
CID 10291841
4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide
CID 91304135
N-(3,5-dimethylphenyl)-4-[2-(4-methoxyphenyl)pyrazol-3-yl]pyrimidin-2-amine
CID 10270559
4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 10112610
N-[3-(dimethylamino)propyl]-3-[3-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]phenyl]-N-methylpropanamide
CID 16665425
N-(3-chlorophenyl)-4-(3-methylimidazol-4-yl)pyrimidin-2-amine
CID 22273498
2-N-benzyl-4-N-(3,5-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112891064
N-ethyl-N-methyl-2-(pyrimidin-2-ylamino)acetamide
CID 104925715
4-bromo-6-(2-phenylpyrazol-3-yl)-2-propylpyrimidine
CID 107331323
2-anilino-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109313129
2-[benzyl(methyl)amino]-N-(3,5-dichlorophenyl)pyrimidine-4-carboxamide
CID 109305096

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide?
The IUPAC name of 3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide (CID 142210108) is 3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)CCN(C)Cc1cc(Cl)cc(Nc2nccc(-c3ccnn3-c3ccccc3)n2)c1.
What is the InChIKey of 3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide?
The InChIKey is WONUADARXYPWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O/c1-4-34(3)26(36)12-15-33(2)19-20-16-21(28)18-22(17-20)31-27-29-13-10-24(32-27)25-11-14-30-35(25)23-8-6-5-7-9-23/h5-11,13-14,16-18H,4,12,15,19H2,1-3H3,(H,29,31,32).
What are the key properties of 3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide?
3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide has a molecular weight of 504.04 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 142210108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).