N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C42H42F2N8O3 — CID 44571818

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H42F2N8O3/c1-26-24-51(25-27(2)55-26)30-16-20-50(21-17-30)31-13-14-34(36(23-31)54-3)46-42-45-18-15-35(47-42)40-38(48-37-12-4-5-19-52(37)40)28-8-6-9-29(22-28)41(53)49-39-32(43)10-7-11-33(39)44/h4-15,18-19,22-23,26-27,30H,16-17,20-21,24-25H2,1-3H3,(H,49,53)(H,45,46,47)/t26-,27+
InChIKeyBOJLJYRVWHJBLQ-MKPDMIMOSA-N
MW744.85 g/mol
LogP7.82
Rot. Bonds9

About N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 44571818) has the molecular formula C42H42F2N8O3 and a molecular weight of 744.85 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID44571818
Molecular FormulaC42H42F2N8O3
Molecular Weight744.85 g/mol
Exact Mass744.33
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H42F2N8O3/c1-26-24-51(25-27(2)55-26)30-16-20-50(21-17-30)31-13-14-34(36(23-31)54-3)46-42-45-18-15-35(47-42)40-38(48-37-12-4-5-19-52(37)40)28-8-6-9-29(22-28)41(53)49-39-32(43)10-7-11-33(39)44/h4-15,18-19,22-23,26-27,30H,16-17,20-21,24-25H2,1-3H3,(H,49,53)(H,45,46,47)/t26-,27+
InChIKeyBOJLJYRVWHJBLQ-MKPDMIMOSA-N
XLogP7.82
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 44571818) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is BOJLJYRVWHJBLQ-MKPDMIMOSA-N. The full InChI is InChI=1S/C42H42F2N8O3/c1-26-24-51(25-27(2)55-26)30-16-20-50(21-17-30)31-13-14-34(36(23-31)54-3)46-42-45-18-15-35(47-42)40-38(48-37-12-4-5-19-52(37)40)28-8-6-9-29(22-28)41(53)49-39-32(43)10-7-11-33(39)44/h4-15,18-19,22-23,26-27,30H,16-17,20-21,24-25H2,1-3H3,(H,49,53)(H,45,46,47)/t26-,27+.
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 744.85 g/mol, XLogP of 7.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 44571818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).