N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H25ClN6O2 — CID 118369905

IUPACN-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C22H25ClN6O2/c1-14(15-2-3-16(11-24)19(23)10-15)26-22(30)29-7-4-17-12-25-21(28-20(17)13-29)27-18-5-8-31-9-6-18/h2-3,10,12,14,18H,4-9,13H2,1H3,(H,26,30)(H,25,27,28)/t14-/m1/s1
InChIKeySHDCEXWEJOQLRZ-CQSZACIVSA-N
MW440.94 g/mol
LogP3.42
Rot. Bonds4

About N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369905) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369905
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC NameN-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C22H25ClN6O2/c1-14(15-2-3-16(11-24)19(23)10-15)26-22(30)29-7-4-17-12-25-21(28-20(17)13-29)27-18-5-8-31-9-6-18/h2-3,10,12,14,18H,4-9,13H2,1H3,(H,26,30)(H,25,27,28)/t14-/m1/s1
InChIKeySHDCEXWEJOQLRZ-CQSZACIVSA-N
XLogP3.42
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 123390306
N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158458799
N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 140626508
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369614
N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369515
N-[1-(3,4-dichlorophenyl)ethyl]-2-[(2-methyloxan-4-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 160969684
N-[(4R)-4-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369658
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
[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate
CID 118021155
N-[(3R,4R)-4-(4-fluorophenoxy)oxolan-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369511
N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369613
2-[(2R)-2-(4-fluorophenyl)piperidin-1-yl]-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 118369567

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369905) is N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is SHDCEXWEJOQLRZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-14(15-2-3-16(11-24)19(23)10-15)26-22(30)29-7-4-17-12-25-21(28-20(17)13-29)27-18-5-8-31-9-6-18/h2-3,10,12,14,18H,4-9,13H2,1H3,(H,26,30)(H,25,27,28)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).