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

C22H20ClN5 — CID 24910350

IUPAC4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2c[nH]c4ccc(Cl)cc24)C3)cc1
InChIInChI=1S/C22H20ClN5/c23-17-3-6-21-19(9-17)15(10-25-21)12-28-8-7-20-16(13-28)11-26-22(27-20)14-1-4-18(24)5-2-14/h1-6,9-11,25H,7-8,12-13,24H2
InChIKeyHOMXAXZKRFWMJO-UHFFFAOYSA-N
MW389.89 g/mol
LogP4.42
Rot. Bonds3

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

4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24910350) has the molecular formula C22H20ClN5 and a molecular weight of 389.89 g/mol. Its IUPAC name is 4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
PubChem CID24910350
Molecular FormulaC22H20ClN5
Molecular Weight389.89 g/mol
Exact Mass389.14
IUPAC Name4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2c[nH]c4ccc(Cl)cc24)C3)cc1
InChIInChI=1S/C22H20ClN5/c23-17-3-6-21-19(9-17)15(10-25-21)12-28-8-7-20-16(13-28)11-26-22(27-20)14-1-4-18(24)5-2-14/h1-6,9-11,25H,7-8,12-13,24H2
InChIKeyHOMXAXZKRFWMJO-UHFFFAOYSA-N
XLogP4.42
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[(5-chloro-1H-indol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910348
6-[(5-chloro-1H-indol-3-yl)methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910354
4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24931049
6-[(5-chloro-1H-indol-3-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910334
6-[(5-fluoro-1H-indol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909157
4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928413
5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine
CID 24912891
7-[(5-methyl-1H-indol-3-yl)methyl]-2-(4-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931103
4-[6-[(2-ethynylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24929421
4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909993
4-[6-[(4-chloro-1H-pyrazol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909783
6-[(2,4-dichlorophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928507

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24910350) is 4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CCN(Cc2c[nH]c4ccc(Cl)cc24)C3)cc1.
What is the InChIKey of 4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The InChIKey is HOMXAXZKRFWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5/c23-17-3-6-21-19(9-17)15(10-25-21)12-28-8-7-20-16(13-28)11-26-22(27-20)14-1-4-18(24)5-2-14/h1-6,9-11,25H,7-8,12-13,24H2.
What are the key properties of 4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 389.89 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24910350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).