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

C19H20ClN5O — CID 146405528

IUPAC1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C19H20ClN5O/c1-12(26)25-9-7-15-17(11-25)23-19(20)24-18(15)21-8-6-13-10-22-16-5-3-2-4-14(13)16/h2-5,10,22H,6-9,11H2,1H3,(H,21,23,24)
InChIKeyVBEKNXFZIRTMGB-UHFFFAOYSA-N
MW369.86 g/mol
LogP3.17
Rot. Bonds4

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

1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 146405528) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID146405528
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C19H20ClN5O/c1-12(26)25-9-7-15-17(11-25)23-19(20)24-18(15)21-8-6-13-10-22-16-5-3-2-4-14(13)16/h2-5,10,22H,6-9,11H2,1H3,(H,21,23,24)
InChIKeyVBEKNXFZIRTMGB-UHFFFAOYSA-N
XLogP3.17
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 146409420
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 146409424
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 162063274
2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde
CID 156701980
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 162096273
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-5,6-dimethylpyrimidin-4-amine
CID 82460644
2-chloro-N-[2-(1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 22692794
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 92622931
2-(4-acetylpiperazin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 108508463
1-[4-[2-(2,3-dimethoxyphenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56864916
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 146409716
1-[2-(1-acetylpiperidin-3-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1H-indol-3-yl)ethanone
CID 110265745

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 146405528) is 1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is VBEKNXFZIRTMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-12(26)25-9-7-15-17(11-25)23-19(20)24-18(15)21-8-6-13-10-22-16-5-3-2-4-14(13)16/h2-5,10,22H,6-9,11H2,1H3,(H,21,23,24).
What are the key properties of 1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 369.86 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 146405528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).