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

C23H20Cl2F2N4O2 — CID 158837024

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Cc3ccc(F)c(Cl)c3)nc2C1
InChIInChI=1S/C23H20Cl2F2N4O2/c24-16-7-13(1-3-18(16)26)8-22-28-10-15-5-6-31(11-20(15)29-22)23(33)30-21(12-32)14-2-4-19(27)17(25)9-14/h1-4,7,9-10,21,32H,5-6,8,11-12H2,(H,30,33)/t21-/m1/s1
InChIKeyIXTNLAUSAISWHR-OAQYLSRUSA-N
MW493.34 g/mol
LogP4.45
Rot. Bonds5

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 158837024) has the molecular formula C23H20Cl2F2N4O2 and a molecular weight of 493.34 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID158837024
Molecular FormulaC23H20Cl2F2N4O2
Molecular Weight493.34 g/mol
Exact Mass492.09
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Cc3ccc(F)c(Cl)c3)nc2C1
InChIInChI=1S/C23H20Cl2F2N4O2/c24-16-7-13(1-3-18(16)26)8-22-28-10-15-5-6-31(11-20(15)29-22)23(33)30-21(12-32)14-2-4-19(27)17(25)9-14/h1-4,7,9-10,21,32H,5-6,8,11-12H2,(H,30,33)/t21-/m1/s1
InChIKeyIXTNLAUSAISWHR-OAQYLSRUSA-N
XLogP4.45
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 161366830
N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 147434864
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(4-fluoro-2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158669708
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158276749
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 123286514
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369687
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 159697789
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369576
N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369657
N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 123836824
N-[(1S,2S)-1-(3-chloro-4-fluorophenyl)-2-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645266
N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 161494190

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 158837024) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-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-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Cc3ccc(F)c(Cl)c3)nc2C1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is IXTNLAUSAISWHR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H20Cl2F2N4O2/c24-16-7-13(1-3-18(16)26)8-22-28-10-15-5-6-31(11-20(15)29-22)23(33)30-21(12-32)14-2-4-19(27)17(25)9-14/h1-4,7,9-10,21,32H,5-6,8,11-12H2,(H,30,33)/t21-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 493.34 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 158837024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).