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

C25H22FN5 — CID 24912093

IUPAC4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2cncc(-c4ccc(F)cc4)c2)C3)cc1
InChIInChI=1S/C25H22FN5/c26-22-5-1-18(2-6-22)20-11-17(12-28-13-20)15-31-10-9-24-21(16-31)14-29-25(30-24)19-3-7-23(27)8-4-19/h1-8,11-14H,9-10,15-16,27H2
InChIKeyUZTSDAFPXAHDDW-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.49
Rot. Bonds4

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

4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24912093) has the molecular formula C25H22FN5 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
PubChem CID24912093
Molecular FormulaC25H22FN5
Molecular Weight411.48 g/mol
Exact Mass411.19
IUPAC Name4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2cncc(-c4ccc(F)cc4)c2)C3)cc1
InChIInChI=1S/C25H22FN5/c26-22-5-1-18(2-6-22)20-11-17(12-28-13-20)15-31-10-9-24-21(16-31)14-29-25(30-24)19-3-7-23(27)8-4-19/h1-8,11-14H,9-10,15-16,27H2
InChIKeyUZTSDAFPXAHDDW-UHFFFAOYSA-N
XLogP4.49
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[(5-fluoro-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24917174
4-[6-[(5-methyl-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24917699
6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912090
6-[(5-fluoro-3-pyridinyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917163
6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912087
4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928413
4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24910833
6-[(5-bromo-3-pyridinyl)methyl]-2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913188
4-[6-[(1-benzylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24912219
6-[(5-chloro-3-pyridinyl)methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917775
4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24914424
4-[6-[(4-chloro-1H-pyrazol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909783

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24912093) is 4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CCN(Cc2cncc(-c4ccc(F)cc4)c2)C3)cc1.
What is the InChIKey of 4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The InChIKey is UZTSDAFPXAHDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5/c26-22-5-1-18(2-6-22)20-11-17(12-28-13-20)15-31-10-9-24-21(16-31)14-29-25(30-24)19-3-7-23(27)8-4-19/h1-8,11-14H,9-10,15-16,27H2.
What are the key properties of 4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 411.48 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24912093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).