6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide

C25H29ClF2N6O — CID 143883953

IUPAC6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide
SMILESCCN(CC)c1ncc(C(CNC(=O)c2c(Cl)ccc3ncccc23)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C25H29ClF2N6O/c1-3-33(4-2)24-31-14-17(15-32-24)21(34-12-9-25(27,28)10-13-34)16-30-23(35)22-18-6-5-11-29-20(18)8-7-19(22)26/h5-8,11,14-15,21H,3-4,9-10,12-13,16H2,1-2H3,(H,30,35)
InChIKeyXHCPKAWINGWJDZ-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.73
Rot. Bonds8

About 6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide

6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide (PubChem CID 143883953) has the molecular formula C25H29ClF2N6O and a molecular weight of 503.00 g/mol. Its IUPAC name is 6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide
PubChem CID143883953
Molecular FormulaC25H29ClF2N6O
Molecular Weight503.00 g/mol
Exact Mass502.21
IUPAC Name6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide
SMILESCCN(CC)c1ncc(C(CNC(=O)c2c(Cl)ccc3ncccc23)N2CCC(F)(F)CC2)cn1
InChIInChI=1S/C25H29ClF2N6O/c1-3-33(4-2)24-31-14-17(15-32-24)21(34-12-9-25(27,28)10-13-34)16-30-23(35)22-18-6-5-11-29-20(18)8-7-19(22)26/h5-8,11,14-15,21H,3-4,9-10,12-13,16H2,1-2H3,(H,30,35)
InChIKeyXHCPKAWINGWJDZ-UHFFFAOYSA-N
XLogP4.73
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide (CID 143883953) is 6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide is CCN(CC)c1ncc(C(CNC(=O)c2c(Cl)ccc3ncccc23)N2CCC(F)(F)CC2)cn1.
What is the InChIKey of 6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide?
The InChIKey is XHCPKAWINGWJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N6O/c1-3-33(4-2)24-31-14-17(15-32-24)21(34-12-9-25(27,28)10-13-34)16-30-23(35)22-18-6-5-11-29-20(18)8-7-19(22)26/h5-8,11,14-15,21H,3-4,9-10,12-13,16H2,1-2H3,(H,30,35).
What are the key properties of 6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide?
6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 143883953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).