2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C18H20ClN5O2S — CID 146409420

IUPAC2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C18H20ClN5O2S/c1-27(25,26)24-9-7-14-16(11-24)22-18(19)23-17(14)20-8-6-12-10-21-15-5-3-2-4-13(12)15/h2-5,10,21H,6-9,11H2,1H3,(H,20,22,23)
InChIKeyOZJGUHTXYLTGCW-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.58
Rot. Bonds5

About 2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146409420) has the molecular formula C18H20ClN5O2S and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID146409420
Molecular FormulaC18H20ClN5O2S
Molecular Weight405.91 g/mol
Exact Mass405.10
IUPAC Name2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C18H20ClN5O2S/c1-27(25,26)24-9-7-14-16(11-24)22-18(19)23-17(14)20-8-6-12-10-21-15-5-3-2-4-13(12)15/h2-5,10,21H,6-9,11H2,1H3,(H,20,22,23)
InChIKeyOZJGUHTXYLTGCW-UHFFFAOYSA-N
XLogP2.58
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 146405528
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]-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-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
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
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 146409424
2-chloro-N-[2-(1H-indol-3-yl)ethyl]furo[3,2-d]pyrimidin-4-amine
CID 146598277
5-(2-aminoethoxy)-2,6-dichloro-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-amine
CID 171572982
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 29136158
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 146409420) is 2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CS(=O)(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is OZJGUHTXYLTGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2S/c1-27(25,26)24-9-7-14-16(11-24)22-18(19)23-17(14)20-8-6-12-10-21-15-5-3-2-4-13(12)15/h2-5,10,21H,6-9,11H2,1H3,(H,20,22,23).
What are the key properties of 2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 405.91 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1H-indol-3-yl)ethyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146409420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).