1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C18H23N5O3 — CID 95476545

IUPAC1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(-c3ccncc3)nc2N(C)C[C@@H](O)CO)C1
InChIInChI=1S/C18H23N5O3/c1-12(25)23-8-5-15-16(10-23)20-17(13-3-6-19-7-4-13)21-18(15)22(2)9-14(26)11-24/h3-4,6-7,14,24,26H,5,8-11H2,1-2H3/t14-/m1/s1
InChIKeyKUXHLQVYVLHJGA-CQSZACIVSA-N
MW357.41 g/mol
LogP0.23
Rot. Bonds5

About 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 95476545) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID95476545
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(-c3ccncc3)nc2N(C)C[C@@H](O)CO)C1
InChIInChI=1S/C18H23N5O3/c1-12(25)23-8-5-15-16(10-23)20-17(13-3-6-19-7-4-13)21-18(15)22(2)9-14(26)11-24/h3-4,6-7,14,24,26H,5,8-11H2,1-2H3/t14-/m1/s1
InChIKeyKUXHLQVYVLHJGA-CQSZACIVSA-N
XLogP0.23
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone with MolForge

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Related Compounds

1-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95558673
1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56879379
1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxypropan-1-one
CID 56862620
(2S)-1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxybutan-1-one
CID 95729961
1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpropan-1-one
CID 56899554
1-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95551557
1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propylsulfanylethanone
CID 56865271
(2R)-1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-phenylethanone
CID 56882203
[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1H-pyrrol-2-yl)methanone
CID 56863729
(2R)-1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-yloxypropan-1-one
CID 95486322
(2R)-1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-pyrazol-1-ylpropan-1-one
CID 95718382
1-[4-(dimethylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propoxypropan-1-one
CID 56892932

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 95476545) is 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(-c3ccncc3)nc2N(C)C[C@@H](O)CO)C1.
What is the InChIKey of 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is KUXHLQVYVLHJGA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12(25)23-8-5-15-16(10-23)20-17(13-3-6-19-7-4-13)21-18(15)22(2)9-14(26)11-24/h3-4,6-7,14,24,26H,5,8-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 357.41 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R)-2,3-dihydroxypropyl]-methylamino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 95476545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).