N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine

C29H30F2N6O4S — CID 50907186

IUPACN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine
SMILESCc1c(-c2cncc(S(C)(=O)=O)c2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C29H30F2N6O4S/c1-18-27(19-11-22(17-32-15-19)42(2,38)39)34-24-13-20(30)12-23(31)26(24)28(18)35-25-14-21(36-3-7-40-8-4-36)16-33-29(25)37-5-9-41-10-6-37/h11-17H,3-10H2,1-2H3,(H,34,35)
InChIKeyMKTRVSGPGDCYAX-UHFFFAOYSA-N
MW596.66 g/mol
LogP4.10
Rot. Bonds6

About N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine

N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine (PubChem CID 50907186) has the molecular formula C29H30F2N6O4S and a molecular weight of 596.66 g/mol. Its IUPAC name is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine.

Molecular Properties

Compound NameN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine
PubChem CID50907186
Molecular FormulaC29H30F2N6O4S
Molecular Weight596.66 g/mol
Exact Mass596.20
IUPAC NameN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine
SMILESCc1c(-c2cncc(S(C)(=O)=O)c2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C29H30F2N6O4S/c1-18-27(19-11-22(17-32-15-19)42(2,38)39)34-24-13-20(30)12-23(31)26(24)28(18)35-25-14-21(36-3-7-40-8-4-36)16-33-29(25)37-5-9-41-10-6-37/h11-17H,3-10H2,1-2H3,(H,34,35)
InChIKeyMKTRVSGPGDCYAX-UHFFFAOYSA-N
XLogP4.10
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine?
The IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine (CID 50907186) is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine.
What is the SMILES notation for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine?
The canonical SMILES for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine is Cc1c(-c2cncc(S(C)(=O)=O)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-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine?
The InChIKey is MKTRVSGPGDCYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O4S/c1-18-27(19-11-22(17-32-15-19)42(2,38)39)34-24-13-20(30)12-23(31)26(24)28(18)35-25-14-21(36-3-7-40-8-4-36)16-33-29(25)37-5-9-41-10-6-37/h11-17H,3-10H2,1-2H3,(H,34,35).
What are the key properties of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine?
N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine has a molecular weight of 596.66 g/mol, XLogP of 4.10, 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-(5-methylsulfonyl-3-pyridinyl)quinolin-4-amine is sourced from PubChem (CID 50907186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).