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

C20H26ClFN6O3S — CID 90645273

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNS(C)(=O)=O)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C20H26ClFN6O3S/c1-12(2)25-19-23-9-14-6-7-28(11-18(14)26-19)20(29)27-17(10-24-32(3,30)31)13-4-5-16(22)15(21)8-13/h4-5,8-9,12,17,24H,6-7,10-11H2,1-3H3,(H,27,29)(H,23,25,26)/t17-/m1/s1
InChIKeyVVFRSXHTWWXYBO-QGZVFWFLSA-N
MW484.99 g/mol
LogP2.45
Rot. Bonds7

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645273) has the molecular formula C20H26ClFN6O3S and a molecular weight of 484.99 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645273
Molecular FormulaC20H26ClFN6O3S
Molecular Weight484.99 g/mol
Exact Mass484.15
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNS(C)(=O)=O)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C20H26ClFN6O3S/c1-12(2)25-19-23-9-14-6-7-28(11-18(14)26-19)20(29)27-17(10-24-32(3,30)31)13-4-5-16(22)15(21)8-13/h4-5,8-9,12,17,24H,6-7,10-11H2,1-3H3,(H,27,29)(H,23,25,26)/t17-/m1/s1
InChIKeyVVFRSXHTWWXYBO-QGZVFWFLSA-N
XLogP2.45
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(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
2-[3-(3-Chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11164978
N-[(1R)-1-(3,4-dichlorophenyl)propyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 60198399
N-[(1S,2R)-1-(3-chloro-4-fluorophenyl)-2-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 60198725
N-[(4-chlorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645260
N-[(3-chlorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645262
N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645263
N-[(3-chloro-4-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645264
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645265

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645273) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-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-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNS(C)(=O)=O)c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is VVFRSXHTWWXYBO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26ClFN6O3S/c1-12(2)25-19-23-9-14-6-7-28(11-18(14)26-19)20(29)27-17(10-24-32(3,30)31)13-4-5-16(22)15(21)8-13/h4-5,8-9,12,17,24H,6-7,10-11H2,1-3H3,(H,27,29)(H,23,25,26)/t17-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 484.99 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methanesulfonamido)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).