2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H20FN5O — CID 135866798

IUPAC2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2c[nH]c4cc(F)ccc24)C3)cc1
InChIInChI=1S/C22H20FN5O/c23-15-3-6-17-14(10-25-19(17)9-15)11-28-8-7-18-20(12-28)26-21(27-22(18)29)13-1-4-16(24)5-2-13/h1-6,9-10,25H,7-8,11-12,24H2,(H,26,27,29)
InChIKeyDSSQOIKPZKQGBK-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.20
Rot. Bonds3

About 2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866798) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866798
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2c[nH]c4cc(F)ccc24)C3)cc1
InChIInChI=1S/C22H20FN5O/c23-15-3-6-17-14(10-25-19(17)9-15)11-28-8-7-18-20(12-28)26-21(27-22(18)29)13-1-4-16(24)5-2-13/h1-6,9-10,25H,7-8,11-12,24H2,(H,26,27,29)
InChIKeyDSSQOIKPZKQGBK-UHFFFAOYSA-N
XLogP3.20
TPSA90.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-7-[(2,3-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920384
2-(4-aminophenyl)-7-[(3,4-dihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865057
2-(4-aminophenyl)-7-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864398
7-[(5-fluoro-1H-indol-3-yl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866633
6-[(5-fluoro-1H-indol-3-yl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861486
7-[(5-methoxy-1H-indol-3-yl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866667
2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863532
2-(4-aminophenyl)-6-[(3-fluoro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947113
4-[7-[(5-fluoro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24931049
2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866478
3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
CID 135865755
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865499

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866798) is 2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2c[nH]c4cc(F)ccc24)C3)cc1.
What is the InChIKey of 2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DSSQOIKPZKQGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c23-15-3-6-17-14(10-25-19(17)9-15)11-28-8-7-18-20(12-28)26-21(27-22(18)29)13-1-4-16(24)5-2-13/h1-6,9-10,25H,7-8,11-12,24H2,(H,26,27,29).
What are the key properties of 2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 389.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-7-[(6-fluoro-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).