1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one

C28H27F2N7O2 — CID 66632424

IUPAC1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one
SMILESCc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1
InChIInChI=1S/C28H27F2N7O2/c1-17-27(26-21(30)10-19(29)11-23(26)35-28(17)37-5-3-2-4-25(37)38)34-22-12-24(36-6-8-39-9-7-36)33-15-20(22)18-13-31-16-32-14-18/h10-16H,2-9H2,1H3,(H,33,34,35)
InChIKeyBUPHGAKLWBFWOU-UHFFFAOYSA-N
MW531.57 g/mol
LogP4.77
Rot. Bonds5

About 1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one

1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one (PubChem CID 66632424) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one
PubChem CID66632424
Molecular FormulaC28H27F2N7O2
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Name1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one
SMILESCc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1
InChIInChI=1S/C28H27F2N7O2/c1-17-27(26-21(30)10-19(29)11-23(26)35-28(17)37-5-3-2-4-25(37)38)34-22-12-24(36-6-8-39-9-7-36)33-15-20(22)18-13-31-16-32-14-18/h10-16H,2-9H2,1H3,(H,33,34,35)
InChIKeyBUPHGAKLWBFWOU-UHFFFAOYSA-N
XLogP4.77
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one?
The IUPAC name of 1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one (CID 66632424) is 1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one.
What is the SMILES notation for 1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one?
The canonical SMILES for 1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one is Cc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.
What is the InChIKey of 1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one?
The InChIKey is BUPHGAKLWBFWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-17-27(26-21(30)10-19(29)11-23(26)35-28(17)37-5-3-2-4-25(37)38)34-22-12-24(36-6-8-39-9-7-36)33-15-20(22)18-13-31-16-32-14-18/h10-16H,2-9H2,1H3,(H,33,34,35).
What are the key properties of 1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one?
1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one has a molecular weight of 531.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]piperidin-2-one is sourced from PubChem (CID 66632424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).