N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine

C33H38F2N8O2 — CID 59631096

IUPACN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine
SMILESCc1c(-c2ccnc(N3CCN(C)CC3)c2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C33H38F2N8O2/c1-22-31(23-3-4-36-29(17-23)42-7-5-40(2)6-8-42)38-27-19-24(34)18-26(35)30(27)32(22)39-28-20-25(41-9-13-44-14-10-41)21-37-33(28)43-11-15-45-16-12-43/h3-4,17-21H,5-16H2,1-2H3,(H,38,39)
InChIKeyMTELVOAZZDOBMH-UHFFFAOYSA-N
MW616.72 g/mol
LogP4.45
Rot. Bonds6

About N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine

N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine (PubChem CID 59631096) has the molecular formula C33H38F2N8O2 and a molecular weight of 616.72 g/mol. Its IUPAC name is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine.

Molecular Properties

Compound NameN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine
PubChem CID59631096
Molecular FormulaC33H38F2N8O2
Molecular Weight616.72 g/mol
Exact Mass616.31
IUPAC NameN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine
SMILESCc1c(-c2ccnc(N3CCN(C)CC3)c2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C33H38F2N8O2/c1-22-31(23-3-4-36-29(17-23)42-7-5-40(2)6-8-42)38-27-19-24(34)18-26(35)30(27)32(22)39-28-20-25(41-9-13-44-14-10-41)21-37-33(28)43-11-15-45-16-12-43/h3-4,17-21H,5-16H2,1-2H3,(H,38,39)
InChIKeyMTELVOAZZDOBMH-UHFFFAOYSA-N
XLogP4.45
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 53378053
CID 53378053
CID 66555698
CID 66555698
CID 118310209
CID 118310209
CID 156587340
CID 156587340
CID 22030066
CID 22030066
CID 22030187
CID 22030187
CID 44587857
CID 44587857
CID 46899902
CID 46899902
CID 145975282
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CID 5328328
CID 5328328

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine?
The IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine (CID 59631096) is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine.
What is the SMILES notation for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine?
The canonical SMILES for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine is Cc1c(-c2ccnc(N3CCN(C)CC3)c2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine?
The InChIKey is MTELVOAZZDOBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N8O2/c1-22-31(23-3-4-36-29(17-23)42-7-5-40(2)6-8-42)38-27-19-24(34)18-26(35)30(27)32(22)39-28-20-25(41-9-13-44-14-10-41)21-37-33(28)43-11-15-45-16-12-43/h3-4,17-21H,5-16H2,1-2H3,(H,38,39).
What are the key properties of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine?
N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine has a molecular weight of 616.72 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine is sourced from PubChem (CID 59631096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).