N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C34H36ClN9O2 — CID 155690900

IUPACN-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCN1CCN(c2cc(-c3ccc(Cl)c(C[C@H](NC(=O)c4ccnn4C)C(=O)Nc4ccc(-c5cncn5C)cc4)c3)ccn2)CC1
InChIInChI=1S/C34H36ClN9O2/c1-41-14-16-44(17-15-41)32-20-25(10-12-37-32)24-6-9-28(35)26(18-24)19-29(40-34(46)30-11-13-38-43(30)3)33(45)39-27-7-4-23(5-8-27)31-21-36-22-42(31)2/h4-13,18,20-22,29H,14-17,19H2,1-3H3,(H,39,45)(H,40,46)/t29-/m0/s1
InChIKeyYIBJQOFQESYDQB-LJAQVGFWSA-N
MW638.18 g/mol
LogP4.27
Rot. Bonds9

About N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 155690900) has the molecular formula C34H36ClN9O2 and a molecular weight of 638.18 g/mol. Its IUPAC name is N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID155690900
Molecular FormulaC34H36ClN9O2
Molecular Weight638.18 g/mol
Exact Mass637.27
IUPAC NameN-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCN1CCN(c2cc(-c3ccc(Cl)c(C[C@H](NC(=O)c4ccnn4C)C(=O)Nc4ccc(-c5cncn5C)cc4)c3)ccn2)CC1
InChIInChI=1S/C34H36ClN9O2/c1-41-14-16-44(17-15-41)32-20-25(10-12-37-32)24-6-9-28(35)26(18-24)19-29(40-34(46)30-11-13-38-43(30)3)33(45)39-27-7-4-23(5-8-27)31-21-36-22-42(31)2/h4-13,18,20-22,29H,14-17,19H2,1-3H3,(H,39,45)(H,40,46)/t29-/m0/s1
InChIKeyYIBJQOFQESYDQB-LJAQVGFWSA-N
XLogP4.27
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.18
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[3-[2-chloro-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155690866
N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155101302
N-[(2S)-3-[2-chloro-5-[2-[(3R)-3-methylpiperazin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155101367
N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155690949
N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155101243
N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 165102607
N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155101599
N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155101619
N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155101716
N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155101748
N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 155101968
2-methyl-N-[(1S)-2-[4-(3-methylimidazol-4-yl)anilino]-2-oxo-1-[6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazole-3-carboxamide
CID 155101784

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 155690900) is N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is CN1CCN(c2cc(-c3ccc(Cl)c(C[C@H](NC(=O)c4ccnn4C)C(=O)Nc4ccc(-c5cncn5C)cc4)c3)ccn2)CC1.
What is the InChIKey of N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is YIBJQOFQESYDQB-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H36ClN9O2/c1-41-14-16-44(17-15-41)32-20-25(10-12-37-32)24-6-9-28(35)26(18-24)19-29(40-34(46)30-11-13-38-43(30)3)33(45)39-27-7-4-23(5-8-27)31-21-36-22-42(31)2/h4-13,18,20-22,29H,14-17,19H2,1-3H3,(H,39,45)(H,40,46)/t29-/m0/s1.
What are the key properties of N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 638.18 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-chloro-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155690900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).