N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C30H25F3N6O2 — CID 56591658

IUPACN-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cccc(F)c2c1Nc1nc(N2CCOCC2)ncc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C30H25F3N6O2/c1-18-26(24-6-2-3-12-34-24)36-23-7-4-5-22(31)25(23)27(18)37-28-21(19-8-10-20(11-9-19)41-29(32)33)17-35-30(38-28)39-13-15-40-16-14-39/h2-12,17,29H,13-16H2,1H3,(H,35,36,37,38)
InChIKeyRKCFOCAZNQDQHC-UHFFFAOYSA-N
MW558.56 g/mol
LogP6.38
Rot. Bonds7

About N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 56591658) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound NameN-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID56591658
Molecular FormulaC30H25F3N6O2
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC NameN-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cccc(F)c2c1Nc1nc(N2CCOCC2)ncc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C30H25F3N6O2/c1-18-26(24-6-2-3-12-34-24)36-23-7-4-5-22(31)25(23)27(18)37-28-21(19-8-10-20(11-9-19)41-29(32)33)17-35-30(38-28)39-13-15-40-16-14-39/h2-12,17,29H,13-16H2,1H3,(H,35,36,37,38)
InChIKeyRKCFOCAZNQDQHC-UHFFFAOYSA-N
XLogP6.38
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 56591658) is N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cccc(F)c2c1Nc1nc(N2CCOCC2)ncc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is RKCFOCAZNQDQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c1-18-26(24-6-2-3-12-34-24)36-23-7-4-5-22(31)25(23)27(18)37-28-21(19-8-10-20(11-9-19)41-29(32)33)17-35-30(38-28)39-13-15-40-16-14-39/h2-12,17,29H,13-16H2,1H3,(H,35,36,37,38).
What are the key properties of N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 558.56 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(difluoromethoxy)phenyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 56591658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).