2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C24H23F5N6O — CID 118369633

IUPAC2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCNC[C@@H](NC(=O)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H23F5N6O/c1-30-12-20(14-2-7-18(19(26)10-14)24(27,28)29)34-23(36)35-9-8-15-11-31-22(33-21(15)13-35)32-17-5-3-16(25)4-6-17/h2-7,10-11,20,30H,8-9,12-13H2,1H3,(H,34,36)(H,31,32,33)/t20-/m1/s1
InChIKeyHSIXHKYEDONNJS-HXUWFJFHSA-N
MW506.48 g/mol
LogP4.55
Rot. Bonds6

About 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369633) has the molecular formula C24H23F5N6O and a molecular weight of 506.48 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369633
Molecular FormulaC24H23F5N6O
Molecular Weight506.48 g/mol
Exact Mass506.19
IUPAC Name2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCNC[C@@H](NC(=O)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H23F5N6O/c1-30-12-20(14-2-7-18(19(26)10-14)24(27,28)29)34-23(36)35-9-8-15-11-31-22(33-21(15)13-35)32-17-5-3-16(25)4-6-17/h2-7,10-11,20,30H,8-9,12-13H2,1H3,(H,34,36)(H,31,32,33)/t20-/m1/s1
InChIKeyHSIXHKYEDONNJS-HXUWFJFHSA-N
XLogP4.55
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369633) is 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CNC[C@@H](NC(=O)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is HSIXHKYEDONNJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23F5N6O/c1-30-12-20(14-2-7-18(19(26)10-14)24(27,28)29)34-23(36)35-9-8-15-11-31-22(33-21(15)13-35)32-17-5-3-16(25)4-6-17/h2-7,10-11,20,30H,8-9,12-13H2,1H3,(H,34,36)(H,31,32,33)/t20-/m1/s1.
What are the key properties of 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).