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

C22H25ClFN7O2 — CID 118369584

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCNC[C@@H](NC(=O)N1CCc2cnc(Nc3c(C)noc3C)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H25ClFN7O2/c1-12-20(13(2)33-30-12)29-21-26-9-15-6-7-31(11-19(15)27-21)22(32)28-18(10-25-3)14-4-5-17(24)16(23)8-14/h4-5,8-9,18,25H,6-7,10-11H2,1-3H3,(H,28,32)(H,26,27,29)/t18-/m1/s1
InChIKeyARLODMIRZQMLJH-GOSISDBHSA-N
MW473.94 g/mol
LogP3.65
Rot. Bonds6

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369584) has the molecular formula C22H25ClFN7O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-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-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369584
Molecular FormulaC22H25ClFN7O2
Molecular Weight473.94 g/mol
Exact Mass473.17
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCNC[C@@H](NC(=O)N1CCc2cnc(Nc3c(C)noc3C)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H25ClFN7O2/c1-12-20(13(2)33-30-12)29-21-26-9-15-6-7-31(11-19(15)27-21)22(32)28-18(10-25-3)14-4-5-17(24)16(23)8-14/h4-5,8-9,18,25H,6-7,10-11H2,1-3H3,(H,28,32)(H,26,27,29)/t18-/m1/s1
InChIKeyARLODMIRZQMLJH-GOSISDBHSA-N
XLogP3.65
TPSA108.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-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 N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-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-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369584) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-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-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-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-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CNC[C@@H](NC(=O)N1CCc2cnc(Nc3c(C)noc3C)nc2C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is ARLODMIRZQMLJH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25ClFN7O2/c1-12-20(13(2)33-30-12)29-21-26-9-15-6-7-31(11-19(15)27-21)22(32)28-18(10-25-3)14-4-5-17(24)16(23)8-14/h4-5,8-9,18,25H,6-7,10-11H2,1-3H3,(H,28,32)(H,26,27,29)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).