6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine

C24H28FN5O2 — CID 57390716

IUPAC6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C24H28FN5O2/c1-31-19-10-7-17(8-11-19)27-24-28-22(26-18-9-12-21(32-2)20(25)15-18)16-23(29-24)30-13-5-3-4-6-14-30/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyGYNPFZPNBMSFQM-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.50
Rot. Bonds7

About 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine

6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 57390716) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID57390716
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C24H28FN5O2/c1-31-19-10-7-17(8-11-19)27-24-28-22(26-18-9-12-21(32-2)20(25)15-18)16-23(29-24)30-13-5-3-4-6-14-30/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyGYNPFZPNBMSFQM-UHFFFAOYSA-N
XLogP5.50
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine 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

Spebrutinib
CID 59174488
N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
Bisanilinopyrimidine, 6f
CID 70702137
N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine
CID 154815704
(2S)-1-[4-({6-[(2,6-Difluorophenyl)amino]-4-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CID 445950
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 118727100
Cardiogenol C
CID 11345983
2,4-Bis anilino pyrimidine deriv. 2
CID 6538986
2,4-Bis anilino pyrimidine deriv. 21
CID 6539004
2,4-Bisanilinopyrimidine, 29
CID 44224084
2,4-Bisanilinopyrimidine, 30
CID 44224085

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine (CID 57390716) is 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is GYNPFZPNBMSFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-31-19-10-7-17(8-11-19)27-24-28-22(26-18-9-12-21(32-2)20(25)15-18)16-23(29-24)30-13-5-3-4-6-14-30/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 437.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 57390716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).