6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide

C26H28ClF3N6O3 — CID 58228294

IUPAC6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCC3CCCO3)ccc12
InChIInChI=1S/C26H28ClF3N6O3/c27-19-4-5-20-18(3-6-22(35-20)31-14-17-2-1-9-39-17)23(19)24(37)32-15-21(36-7-10-38-11-8-36)16-12-33-25(34-13-16)26(28,29)30/h3-6,12-13,17,21H,1-2,7-11,14-15H2,(H,31,35)(H,32,37)
InChIKeyVYONPHSPNBWWAP-UHFFFAOYSA-N
MW565.00 g/mol
LogP4.09
Rot. Bonds8

About 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide

6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide (PubChem CID 58228294) has the molecular formula C26H28ClF3N6O3 and a molecular weight of 565.00 g/mol. Its IUPAC name is 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide
PubChem CID58228294
Molecular FormulaC26H28ClF3N6O3
Molecular Weight565.00 g/mol
Exact Mass564.19
IUPAC Name6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCC3CCCO3)ccc12
InChIInChI=1S/C26H28ClF3N6O3/c27-19-4-5-20-18(3-6-22(35-20)31-14-17-2-1-9-39-17)23(19)24(37)32-15-21(36-7-10-38-11-8-36)16-12-33-25(34-13-16)26(28,29)30/h3-6,12-13,17,21H,1-2,7-11,14-15H2,(H,31,35)(H,32,37)
InChIKeyVYONPHSPNBWWAP-UHFFFAOYSA-N
XLogP4.09
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.00
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide (CID 58228294) is 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCC3CCCO3)ccc12.
What is the InChIKey of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide?
The InChIKey is VYONPHSPNBWWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O3/c27-19-4-5-20-18(3-6-22(35-20)31-14-17-2-1-9-39-17)23(19)24(37)32-15-21(36-7-10-38-11-8-36)16-12-33-25(34-13-16)26(28,29)30/h3-6,12-13,17,21H,1-2,7-11,14-15H2,(H,31,35)(H,32,37).
What are the key properties of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide?
6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide has a molecular weight of 565.00 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(oxolan-2-ylmethylamino)quinoline-5-carboxamide is sourced from PubChem (CID 58228294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).