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

C21H25ClFN5O3 — CID 86298673

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIInChI=1S/C21H25ClFN5O3/c22-16-2-1-13(9-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/m1/s1
InChIKeyOJRJASQFNLOAKZ-LJQANCHMSA-N
MW449.91 g/mol
LogP2.66
Rot. Bonds5

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

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 86298673) has the molecular formula C21H25ClFN5O3 and a molecular weight of 449.91 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID86298673
Molecular FormulaC21H25ClFN5O3
Molecular Weight449.91 g/mol
Exact Mass449.16
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIInChI=1S/C21H25ClFN5O3/c22-16-2-1-13(9-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/m1/s1
InChIKeyOJRJASQFNLOAKZ-LJQANCHMSA-N
XLogP2.66
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 52.66
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
1-[(1s)-1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl]-4-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]pyridin-2(1h)-One
CID 71727133
1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727256
(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((2-methylpyridin-4-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one
CID 71727368
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxetan-3-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727944
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160623
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160675
1-[1-(3,5-Dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160782
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160979
1-[1-(3,4-Difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160981
1-[1-(3-Chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 84973100

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 86298673) is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is OJRJASQFNLOAKZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25ClFN5O3/c22-16-2-1-13(9-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 449.91 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 86298673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).