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

C22H20FN5 — CID 24931049

IUPAC4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CN(Cc2c[nH]c4ccc(F)cc24)CC3)cc1
InChIInChI=1S/C22H20FN5/c23-17-3-6-20-19(9-17)16(11-25-20)12-28-8-7-15-10-26-22(27-21(15)13-28)14-1-4-18(24)5-2-14/h1-6,9-11,25H,7-8,12-13,24H2
InChIKeyOOKXSTIKTQGKGF-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.90
Rot. Bonds3

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

4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline (PubChem CID 24931049) has the molecular formula C22H20FN5 and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
PubChem CID24931049
Molecular FormulaC22H20FN5
Molecular Weight373.44 g/mol
Exact Mass373.17
IUPAC Name4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CN(Cc2c[nH]c4ccc(F)cc24)CC3)cc1
InChIInChI=1S/C22H20FN5/c23-17-3-6-20-19(9-17)16(11-25-20)12-28-8-7-15-10-26-22(27-21(15)13-28)14-1-4-18(24)5-2-14/h1-6,9-11,25H,7-8,12-13,24H2
InChIKeyOOKXSTIKTQGKGF-UHFFFAOYSA-N
XLogP3.90
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.90
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

7-[(5-fluoro-1H-indol-3-yl)methyl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931062
7-[(5-methyl-1H-indol-3-yl)methyl]-2-(4-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931103
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-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24910350
7-[(5-fluoro-1H-indol-3-yl)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931057
4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24931406
7-[(5-bromo-1H-indol-3-yl)methyl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931020
7-(1H-indol-3-ylmethyl)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931398
4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24930272
7-[(6-bromo-1H-indol-3-yl)methyl]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931189
6-[(6-fluoro-1H-indol-3-yl)methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909566
4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928413

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline (CID 24931049) is 4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CN(Cc2c[nH]c4ccc(F)cc24)CC3)cc1.
What is the InChIKey of 4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The InChIKey is OOKXSTIKTQGKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5/c23-17-3-6-20-19(9-17)16(11-25-20)12-28-8-7-15-10-26-22(27-21(15)13-28)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-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline has a molecular weight of 373.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24931049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).