5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine

C29H25F2N7O2 — CID 56591563

IUPAC5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1cncc(-c2cnc(N3CCOCC3)nc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1
InChIInChI=1S/C29H25F2N7O2/c1-17-26(23-5-3-4-6-33-23)35-24-13-19(30)12-22(31)25(24)27(17)36-28-21(18-11-20(39-2)15-32-14-18)16-34-29(37-28)38-7-9-40-10-8-38/h3-6,11-16H,7-10H2,1-2H3,(H,34,35,36,37)
InChIKeyJDSBFBSXXMFBRS-UHFFFAOYSA-N
MW541.56 g/mol
LogP5.32
Rot. Bonds6

About 5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine

5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 56591563) has the molecular formula C29H25F2N7O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is 5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID56591563
Molecular FormulaC29H25F2N7O2
Molecular Weight541.56 g/mol
Exact Mass541.20
IUPAC Name5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1cncc(-c2cnc(N3CCOCC3)nc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1
InChIInChI=1S/C29H25F2N7O2/c1-17-26(23-5-3-4-6-33-23)35-24-13-19(30)12-22(31)25(24)27(17)36-28-21(18-11-20(39-2)15-32-14-18)16-34-29(37-28)38-7-9-40-10-8-38/h3-6,11-16H,7-10H2,1-2H3,(H,34,35,36,37)
InChIKeyJDSBFBSXXMFBRS-UHFFFAOYSA-N
XLogP5.32
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of 5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 56591563) is 5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for 5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for 5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine is COc1cncc(-c2cnc(N3CCOCC3)nc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1.
What is the InChIKey of 5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is JDSBFBSXXMFBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O2/c1-17-26(23-5-3-4-6-33-23)35-24-13-19(30)12-22(31)25(24)27(17)36-28-21(18-11-20(39-2)15-32-14-18)16-34-29(37-28)38-7-9-40-10-8-38/h3-6,11-16H,7-10H2,1-2H3,(H,34,35,36,37).
What are the key properties of 5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?
5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 541.56 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-N-[5-(5-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 56591563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).