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

C25H25N5 — CID 24912387

IUPAC4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESC=CCn1cc(CN2CCc3nc(-c4ccc(N)cc4)ncc3C2)c2ccccc21
InChIInChI=1S/C25H25N5/c1-2-12-30-17-20(22-5-3-4-6-24(22)30)16-29-13-11-23-19(15-29)14-27-25(28-23)18-7-9-21(26)10-8-18/h2-10,14,17H,1,11-13,15-16,26H2
InChIKeyKKTHTWLWAJAJBZ-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.42
Rot. Bonds5

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

4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24912387) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
PubChem CID24912387
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC Name4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESC=CCn1cc(CN2CCc3nc(-c4ccc(N)cc4)ncc3C2)c2ccccc21
InChIInChI=1S/C25H25N5/c1-2-12-30-17-20(22-5-3-4-6-24(22)30)16-29-13-11-23-19(15-29)14-27-25(28-23)18-7-9-21(26)10-8-18/h2-10,14,17H,1,11-13,15-16,26H2
InChIKeyKKTHTWLWAJAJBZ-UHFFFAOYSA-N
XLogP4.42
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1-prop-2-enylindol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912385
2-(4-chlorophenyl)-6-[(1-methylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909054
4-[6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24915978
4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24912219
4-[6-[(2-ethynylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24929421
4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928413
4-[6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24914865
1-[3-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]indol-1-yl]ethanone
CID 24909282
4-[6-[(1-phenyltriazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909720
5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine
CID 24912891
4-[6-[(2,5-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928854
2-(4-chlorophenyl)-7-[(1-methylindol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930632

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24912387) is 4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is C=CCn1cc(CN2CCc3nc(-c4ccc(N)cc4)ncc3C2)c2ccccc21.
What is the InChIKey of 4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The InChIKey is KKTHTWLWAJAJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5/c1-2-12-30-17-20(22-5-3-4-6-24(22)30)16-29-13-11-23-19(15-29)14-27-25(28-23)18-7-9-21(26)10-8-18/h2-10,14,17H,1,11-13,15-16,26H2.
What are the key properties of 4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 395.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1-prop-2-enylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24912387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).