4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine

C45H48ClF4N9O3 — CID 162218028

IUPAC4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine
SMILESCOC[C@@H]1CCCN1c1nc2cc(F)cc(F)c2c(Cl)c1C.COC[C@@H]1CCCN1c1nc2cc(F)cc(F)c2c(Nc2cc(N3CCOCC3)ncc2-c2cncnc2)c1C
InChIInChI=1S/C29H31F2N7O2.C16H17ClF2N2O/c1-18-28(27-23(31)10-20(30)11-25(27)36-29(18)38-5-3-4-21(38)16-39-2)35-24-12-26(37-6-8-40-9-7-37)34-15-22(24)19-13-32-17-33-14-19;1-9-15(17)14-12(19)6-10(18)7-13(14)20-16(9)21-5-3-4-11(21)8-22-2/h10-15,17,21H,3-9,16H2,1-2H3,(H,34,35,36);6-7,11H,3-5,8H2,1-2H3/t21-;11-/m00/s1
InChIKeyZTSUJZPMNRHKBO-HVQSJCEUSA-N
MW874.38 g/mol
LogP8.96
Rot. Bonds10

About 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine

4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine (PubChem CID 162218028) has the molecular formula C45H48ClF4N9O3 and a molecular weight of 874.38 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine.

Molecular Properties

Compound Name4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine
PubChem CID162218028
Molecular FormulaC45H48ClF4N9O3
Molecular Weight874.38 g/mol
Exact Mass873.35
IUPAC Name4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine
SMILESCOC[C@@H]1CCCN1c1nc2cc(F)cc(F)c2c(Cl)c1C.COC[C@@H]1CCCN1c1nc2cc(F)cc(F)c2c(Nc2cc(N3CCOCC3)ncc2-c2cncnc2)c1C
InChIInChI=1S/C29H31F2N7O2.C16H17ClF2N2O/c1-18-28(27-23(31)10-20(30)11-25(27)36-29(18)38-5-3-4-21(38)16-39-2)35-24-12-26(37-6-8-40-9-7-37)34-15-22(24)19-13-32-17-33-14-19;1-9-15(17)14-12(19)6-10(18)7-13(14)20-16(9)21-5-3-4-11(21)8-22-2/h10-15,17,21H,3-9,16H2,1-2H3,(H,34,35,36);6-7,11H,3-5,8H2,1-2H3/t21-;11-/m00/s1
InChIKeyZTSUJZPMNRHKBO-HVQSJCEUSA-N
XLogP8.96
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.38
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine?
The IUPAC name of 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine (CID 162218028) is 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine.
What is the SMILES notation for 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine?
The canonical SMILES for 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine is COC[C@@H]1CCCN1c1nc2cc(F)cc(F)c2c(Cl)c1C.COC[C@@H]1CCCN1c1nc2cc(F)cc(F)c2c(Nc2cc(N3CCOCC3)ncc2-c2cncnc2)c1C.
What is the InChIKey of 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine?
The InChIKey is ZTSUJZPMNRHKBO-HVQSJCEUSA-N. The full InChI is InChI=1S/C29H31F2N7O2.C16H17ClF2N2O/c1-18-28(27-23(31)10-20(30)11-25(27)36-29(18)38-5-3-4-21(38)16-39-2)35-24-12-26(37-6-8-40-9-7-37)34-15-22(24)19-13-32-17-33-14-19;1-9-15(17)14-12(19)6-10(18)7-13(14)20-16(9)21-5-3-4-11(21)8-22-2/h10-15,17,21H,3-9,16H2,1-2H3,(H,34,35,36);6-7,11H,3-5,8H2,1-2H3/t21-;11-/m00/s1.
What are the key properties of 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine?
4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine has a molecular weight of 874.38 g/mol, XLogP of 8.96, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylquinoline;5,7-difluoro-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)quinolin-4-amine is sourced from PubChem (CID 162218028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).