2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C29H26ClF3N6O4 — CID 58228406

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCc3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C29H26ClF3N6O4/c30-20-3-4-21-19(2-6-25(38-21)34-12-17-1-5-23-24(11-17)43-16-42-23)26(20)27(40)35-15-22(39-7-9-41-10-8-39)18-13-36-28(37-14-18)29(31,32)33/h1-6,11,13-14,22H,7-10,12,15-16H2,(H,34,38)(H,35,40)
InChIKeyDVJSDSZEAANGKM-UHFFFAOYSA-N
MW615.01 g/mol
LogP4.84
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228406) has the molecular formula C29H26ClF3N6O4 and a molecular weight of 615.01 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58228406
Molecular FormulaC29H26ClF3N6O4
Molecular Weight615.01 g/mol
Exact Mass614.17
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCc3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C29H26ClF3N6O4/c30-20-3-4-21-19(2-6-25(38-21)34-12-17-1-5-23-24(11-17)43-16-42-23)26(20)27(40)35-15-22(39-7-9-41-10-8-39)18-13-36-28(37-14-18)29(31,32)33/h1-6,11,13-14,22H,7-10,12,15-16H2,(H,34,38)(H,35,40)
InChIKeyDVJSDSZEAANGKM-UHFFFAOYSA-N
XLogP4.84
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.01
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228406) is 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCc3ccc4c(c3)OCO4)ccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is DVJSDSZEAANGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6O4/c30-20-3-4-21-19(2-6-25(38-21)34-12-17-1-5-23-24(11-17)43-16-42-23)26(20)27(40)35-15-22(39-7-9-41-10-8-39)18-13-36-28(37-14-18)29(31,32)33/h1-6,11,13-14,22H,7-10,12,15-16H2,(H,34,38)(H,35,40).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 615.01 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).