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

C17H21N5O3 — CID 56879379

IUPAC1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(-c3ccncc3)nc2NCC(O)CO)C1
InChIInChI=1S/C17H21N5O3/c1-11(24)22-7-4-14-15(9-22)20-16(12-2-5-18-6-3-12)21-17(14)19-8-13(25)10-23/h2-3,5-6,13,23,25H,4,7-10H2,1H3,(H,19,20,21)
InChIKeyXTKAWFVAKYVFHN-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.21
Rot. Bonds5

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

1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56879379) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID56879379
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(-c3ccncc3)nc2NCC(O)CO)C1
InChIInChI=1S/C17H21N5O3/c1-11(24)22-7-4-14-15(9-22)20-16(12-2-5-18-6-3-12)21-17(14)19-8-13(25)10-23/h2-3,5-6,13,23,25H,4,7-10H2,1H3,(H,19,20,21)
InChIKeyXTKAWFVAKYVFHN-UHFFFAOYSA-N
XLogP0.21
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95551557
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
1-[2-pyridin-4-yl-4-[[(2S)-pyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56747712
1-[4-[[(2S)-1-methoxybutan-2-yl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95528068
1-[4-(2-hydroxyethylamino)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70724655
1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56874581
1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70721050
1-cyclopentyl-2-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]ethanol
CID 133306823
(2R)-2-[(7-acetyl-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]propanamide
CID 56875797
1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56879894
1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95527592

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56879379) is 1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(-c3ccncc3)nc2NCC(O)CO)C1.
What is the InChIKey of 1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is XTKAWFVAKYVFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11(24)22-7-4-14-15(9-22)20-16(12-2-5-18-6-3-12)21-17(14)19-8-13(25)10-23/h2-3,5-6,13,23,25H,4,7-10H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 343.39 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56879379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).