trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

C30H32ClN7O2 — CID 175616674

IUPACtrans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)cc(N4CCC(O)CC4)c3n2)ncn1)[C@@H]1C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C30H32ClN7O2/c31-21-3-1-2-19(10-21)24-12-25(24)30(40)36-28-13-27(33-17-34-28)32-14-22-16-38-15-20(18-4-5-18)11-26(29(38)35-22)37-8-6-23(39)7-9-37/h1-3,10-11,13,15-18,23-25,39H,4-9,12,14H2,(H2,32,33,34,36,40)/t24-,25+/m0/s1
InChIKeyMISSYGVPTOSHSC-LOSJGSFVSA-N
MW558.09 g/mol
LogP4.97
Rot. Bonds8

About trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 175616674) has the molecular formula C30H32ClN7O2 and a molecular weight of 558.09 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
PubChem CID175616674
Molecular FormulaC30H32ClN7O2
Molecular Weight558.09 g/mol
Exact Mass557.23
IUPAC Nametrans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)cc(N4CCC(O)CC4)c3n2)ncn1)[C@@H]1C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C30H32ClN7O2/c31-21-3-1-2-19(10-21)24-12-25(24)30(40)36-28-13-27(33-17-34-28)32-14-22-16-38-15-20(18-4-5-18)11-26(29(38)35-22)37-8-6-23(39)7-9-37/h1-3,10-11,13,15-18,23-25,39H,4-9,12,14H2,(H2,32,33,34,36,40)/t24-,25+/m0/s1
InChIKeyMISSYGVPTOSHSC-LOSJGSFVSA-N
XLogP4.97
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.09
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

2-[8-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide
CID 90644973
1-[(4-Chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
CID 164612463
2,2-bis(4-chlorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide
CID 118705803
N-{5-chloro-4-[1-(3-fluorobenzyl)-1H-imidazo[4,5-b]pyridin-6-yl]pyridin-2-yl}piperidine-3-carboxamide
CID 90412961
2-(5-chloro-2-pyridinyl)-N-[5-[7-[1-(hydroxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
CID 90683974
2-(6,8-Dichloro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-N-pyridin-4-yl-acetamide
CID 11338462
US9718828, Example, 120
CID 71222889
US9718828, Example, 23
CID 71223256
US9718828, Example, 358
CID 71226418
US9650358, Example 15
CID 86299381
US9650358, Example 143
CID 90413463
US9650358, Example 307
CID 90413942

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 175616674) is trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is O=C(Nc1cc(NCc2cn3cc(C4CC4)cc(N4CCC(O)CC4)c3n2)ncn1)[C@@H]1C[C@H]1c1cccc(Cl)c1.
What is the InChIKey of trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is MISSYGVPTOSHSC-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H32ClN7O2/c31-21-3-1-2-19(10-21)24-12-25(24)30(40)36-28-13-27(33-17-34-28)32-14-22-16-38-15-20(18-4-5-18)11-26(29(38)35-22)37-8-6-23(39)7-9-37/h1-3,10-11,13,15-18,23-25,39H,4-9,12,14H2,(H2,32,33,34,36,40)/t24-,25+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 558.09 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3-chlorophenyl)-N-[6-[[6-cyclopropyl-8-(4-hydroxypiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175616674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).