trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

C26H22ClN7O — CID 165133671

IUPACtrans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
SMILESN#Cc1ccc(Cl)cc1[C@H]1C[C@@H]1C(=O)Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1
InChIInChI=1S/C26H22ClN7O/c27-18-5-3-16(10-28)20(7-18)21-8-22(21)26(35)33-24-9-23(30-14-31-24)29-11-19-13-34-12-17(15-1-2-15)4-6-25(34)32-19/h3-7,9,12-15,21-22H,1-2,8,11H2,(H2,29,30,31,33,35)/t21-,22+/m1/s1
InChIKeyHSJFSIHTBQVRDS-YADHBBJMSA-N
MW483.96 g/mol
LogP4.88
Rot. Bonds7

About trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 165133671) has the molecular formula C26H22ClN7O and a molecular weight of 483.96 g/mol. Its IUPAC name is trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
PubChem CID165133671
Molecular FormulaC26H22ClN7O
Molecular Weight483.96 g/mol
Exact Mass483.16
IUPAC Nametrans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide
SMILESN#Cc1ccc(Cl)cc1[C@H]1C[C@@H]1C(=O)Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1
InChIInChI=1S/C26H22ClN7O/c27-18-5-3-16(10-28)20(7-18)21-8-22(21)26(35)33-24-9-23(30-14-31-24)29-11-19-13-34-12-17(15-1-2-15)4-6-25(34)32-19/h3-7,9,12-15,21-22H,1-2,8,11H2,(H2,29,30,31,33,35)/t21-,22+/m1/s1
InChIKeyHSJFSIHTBQVRDS-YADHBBJMSA-N
XLogP4.88
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 165133671) is trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is N#Cc1ccc(Cl)cc1[C@H]1C[C@@H]1C(=O)Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1.
What is the InChIKey of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is HSJFSIHTBQVRDS-YADHBBJMSA-N. The full InChI is InChI=1S/C26H22ClN7O/c27-18-5-3-16(10-28)20(7-18)21-8-22(21)26(35)33-24-9-23(30-14-31-24)29-11-19-13-34-12-17(15-1-2-15)4-6-25(34)32-19/h3-7,9,12-15,21-22H,1-2,8,11H2,(H2,29,30,31,33,35)/t21-,22+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 483.96 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(5-chloro-2-cyanophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165133671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).