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

C23H23ClF2N6O — CID 118369671

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCNC[C@@H](NC(=O)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H23ClF2N6O/c1-27-12-20(14-2-7-19(26)18(24)10-14)31-23(33)32-9-8-15-11-28-22(30-21(15)13-32)29-17-5-3-16(25)4-6-17/h2-7,10-11,20,27H,8-9,12-13H2,1H3,(H,31,33)(H,28,29,30)/t20-/m1/s1
InChIKeyVRLFIFAPMUDVSZ-HXUWFJFHSA-N
MW472.93 g/mol
LogP4.18
Rot. Bonds6

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369671) has the molecular formula C23H23ClF2N6O and a molecular weight of 472.93 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369671
Molecular FormulaC23H23ClF2N6O
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCNC[C@@H](NC(=O)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H23ClF2N6O/c1-27-12-20(14-2-7-19(26)18(24)10-14)31-23(33)32-9-8-15-11-28-22(30-21(15)13-32)29-17-5-3-16(25)4-6-17/h2-7,10-11,20,27H,8-9,12-13H2,1H3,(H,31,33)(H,28,29,30)/t20-/m1/s1
InChIKeyVRLFIFAPMUDVSZ-HXUWFJFHSA-N
XLogP4.18
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1s)-1-(3-Chloro-4-Fluorophenyl)-2-Hydroxyethyl]-2-(Tetrahydro-2h-Pyran-4-Ylamino)-5,8-Dihydropyrido[3,4-D]pyrimidine-7(6h)-Carboxamide
CID 60198532
N-(4-chlorophenyl)-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819603
N-(3-chlorophenyl)-4-[3-(piperazin-1-yl)phenyl]pyrimidin-2-amine
CID 44453784
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 60198530
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645249
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645256
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118030039
(1r)-N~2~-[5-Chloro-2-(5-Chloropyridin-2-Yl)-6-Methylpyrimidin-4-Yl]-1-Phenyl-N~1~-(4-Phenylbutyl)ethane-1,2-Diamine
CID 71602590
ATX inhibitor 5
CID 146014477
ATX inhibitor 18
CID 162658067
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
12-Benzyl-4-(3-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11143644

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369671) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CNC[C@@H](NC(=O)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is VRLFIFAPMUDVSZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClF2N6O/c1-27-12-20(14-2-7-19(26)18(24)10-14)31-23(33)32-9-8-15-11-28-22(30-21(15)13-32)29-17-5-3-16(25)4-6-17/h2-7,10-11,20,27H,8-9,12-13H2,1H3,(H,31,33)(H,28,29,30)/t20-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).