2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine

C34H40F2N8O2 — CID 67509132

IUPAC2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
SMILESCc1c(-c2ccc(N3CC[C@@H](N(C)C)C3)nc2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C34H40F2N8O2/c1-22-32(23-4-5-30(37-19-23)44-7-6-25(21-44)41(2)3)39-28-17-24(35)16-27(36)31(28)33(22)40-29-18-26(42-8-12-45-13-9-42)20-38-34(29)43-10-14-46-15-11-43/h4-5,16-20,25H,6-15,21H2,1-3H3,(H,39,40)/t25-/m1/s1
InChIKeyCCGRELQHGYAHMC-RUZDIDTESA-N
MW630.74 g/mol
LogP4.84
Rot. Bonds7

About 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine

2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine (PubChem CID 67509132) has the molecular formula C34H40F2N8O2 and a molecular weight of 630.74 g/mol. Its IUPAC name is 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine.

Molecular Properties

Compound Name2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
PubChem CID67509132
Molecular FormulaC34H40F2N8O2
Molecular Weight630.74 g/mol
Exact Mass630.32
IUPAC Name2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
SMILESCc1c(-c2ccc(N3CC[C@@H](N(C)C)C3)nc2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C34H40F2N8O2/c1-22-32(23-4-5-30(37-19-23)44-7-6-25(21-44)41(2)3)39-28-17-24(35)16-27(36)31(28)33(22)40-29-18-26(42-8-12-45-13-9-42)20-38-34(29)43-10-14-46-15-11-43/h4-5,16-20,25H,6-15,21H2,1-3H3,(H,39,40)/t25-/m1/s1
InChIKeyCCGRELQHGYAHMC-RUZDIDTESA-N
XLogP4.84
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
The IUPAC name of 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine (CID 67509132) is 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine.
What is the SMILES notation for 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
The canonical SMILES for 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine is Cc1c(-c2ccc(N3CC[C@@H](N(C)C)C3)nc2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
The InChIKey is CCGRELQHGYAHMC-RUZDIDTESA-N. The full InChI is InChI=1S/C34H40F2N8O2/c1-22-32(23-4-5-30(37-19-23)44-7-6-25(21-44)41(2)3)39-28-17-24(35)16-27(36)31(28)33(22)40-29-18-26(42-8-12-45-13-9-42)20-38-34(29)43-10-14-46-15-11-43/h4-5,16-20,25H,6-15,21H2,1-3H3,(H,39,40)/t25-/m1/s1.
What are the key properties of 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine has a molecular weight of 630.74 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine is sourced from PubChem (CID 67509132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).