N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine

C29H30F2N6O3 — CID 59631350

IUPACN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine
SMILESCOc1ccc(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)cn1
InChIInChI=1S/C29H30F2N6O3/c1-18-27(19-3-4-25(38-2)32-16-19)34-23-14-20(30)13-22(31)26(23)28(18)35-24-15-21(36-5-9-39-10-6-36)17-33-29(24)37-7-11-40-12-8-37/h3-4,13-17H,5-12H2,1-2H3,(H,34,35)
InChIKeyIMBKOZPWIPQDED-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.70
Rot. Bonds6

About N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine

N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine (PubChem CID 59631350) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine.

Molecular Properties

Compound NameN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine
PubChem CID59631350
Molecular FormulaC29H30F2N6O3
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC NameN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine
SMILESCOc1ccc(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)cn1
InChIInChI=1S/C29H30F2N6O3/c1-18-27(19-3-4-25(38-2)32-16-19)34-23-14-20(30)13-22(31)26(23)28(18)35-24-15-21(36-5-9-39-10-6-36)17-33-29(24)37-7-11-40-12-8-37/h3-4,13-17H,5-12H2,1-2H3,(H,34,35)
InChIKeyIMBKOZPWIPQDED-UHFFFAOYSA-N
XLogP4.70
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine?
The IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine (CID 59631350) is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine.
What is the SMILES notation for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine?
The canonical SMILES for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine is COc1ccc(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)cn1.
What is the InChIKey of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine?
The InChIKey is IMBKOZPWIPQDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-18-27(19-3-4-25(38-2)32-16-19)34-23-14-20(30)13-22(31)26(23)28(18)35-24-15-21(36-5-9-39-10-6-36)17-33-29(24)37-7-11-40-12-8-37/h3-4,13-17H,5-12H2,1-2H3,(H,34,35).
What are the key properties of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine?
N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine has a molecular weight of 548.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-3-pyridinyl)-3-methylquinolin-4-amine is sourced from PubChem (CID 59631350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).