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

C20H25ClFN5O2 — CID 90645266

IUPACN-[(1S,2S)-1-(3-chloro-4-fluorophenyl)-2-hydroxypropyl]-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](c1ccc(F)c(Cl)c1)[C@H](C)O)CC2
InChIInChI=1S/C20H25ClFN5O2/c1-11(2)24-19-23-9-14-6-7-27(10-17(14)25-19)20(29)26-18(12(3)28)13-4-5-16(22)15(21)8-13/h4-5,8-9,11-12,18,28H,6-7,10H2,1-3H3,(H,26,29)(H,23,24,25)/t12-,18+/m0/s1
InChIKeyYQFJDSNMHVPEBE-KPZWWZAWSA-N
MW421.90 g/mol
LogP3.28
Rot. Bonds5

About 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

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 (PubChem CID 90645266) has the molecular formula C20H25ClFN5O2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1S,2S)-1-(3-chloro-4-fluorophenyl)-2-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645266
Molecular FormulaC20H25ClFN5O2
Molecular Weight421.90 g/mol
Exact Mass421.17
IUPAC NameN-[(1S,2S)-1-(3-chloro-4-fluorophenyl)-2-hydroxypropyl]-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](c1ccc(F)c(Cl)c1)[C@H](C)O)CC2
InChIInChI=1S/C20H25ClFN5O2/c1-11(2)24-19-23-9-14-6-7-27(10-17(14)25-19)20(29)26-18(12(3)28)13-4-5-16(22)15(21)8-13/h4-5,8-9,11-12,18,28H,6-7,10H2,1-3H3,(H,26,29)(H,23,24,25)/t12-,18+/m0/s1
InChIKeyYQFJDSNMHVPEBE-KPZWWZAWSA-N
XLogP3.28
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
(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-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
(S)-N-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-2-(tetrahydro-2H-pyran-4-ylamino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxamide
CID 86298673
(S)-N-(1-(3,4-dichlorophenyl)-2-hydroxyethyl)-2-(tetrahydro-2H-pyran-4-ylamino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxamide
CID 86705475

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(F)c(Cl)c1)[C@H](C)O)CC2.
What is the InChIKey of 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?
The InChIKey is YQFJDSNMHVPEBE-KPZWWZAWSA-N. The full InChI is InChI=1S/C20H25ClFN5O2/c1-11(2)24-19-23-9-14-6-7-27(10-17(14)25-19)20(29)26-18(12(3)28)13-4-5-16(22)15(21)8-13/h4-5,8-9,11-12,18,28H,6-7,10H2,1-3H3,(H,26,29)(H,23,24,25)/t12-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 421.90 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90645266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).