4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine

C23H20FN5O — CID 117078803

IUPAC4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1cccc(CNc2cc(Nc3ccc(-c4ccncc4)cc3F)ncn2)c1
InChIInChI=1S/C23H20FN5O/c1-30-19-4-2-3-16(11-19)14-26-22-13-23(28-15-27-22)29-21-6-5-18(12-20(21)24)17-7-9-25-10-8-17/h2-13,15H,14H2,1H3,(H2,26,27,28,29)
InChIKeySHLKFVYVTCJAHI-UHFFFAOYSA-N
MW401.45 g/mol
LogP5.04
Rot. Bonds7

About 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine

4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 117078803) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine
PubChem CID117078803
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1cccc(CNc2cc(Nc3ccc(-c4ccncc4)cc3F)ncn2)c1
InChIInChI=1S/C23H20FN5O/c1-30-19-4-2-3-16(11-19)14-26-22-13-23(28-15-27-22)29-21-6-5-18(12-20(21)24)17-7-9-25-10-8-17/h2-13,15H,14H2,1H3,(H2,26,27,28,29)
InChIKeySHLKFVYVTCJAHI-UHFFFAOYSA-N
XLogP5.04
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine (CID 117078803) is 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine is COc1cccc(CNc2cc(Nc3ccc(-c4ccncc4)cc3F)ncn2)c1.
What is the InChIKey of 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is SHLKFVYVTCJAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-30-19-4-2-3-16(11-19)14-26-22-13-23(28-15-27-22)29-21-6-5-18(12-20(21)24)17-7-9-25-10-8-17/h2-13,15H,14H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine?
4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 401.45 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluoro-4-pyridin-4-ylphenyl)-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 117078803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).