N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine

C46H42FN9O2 — CID 123216835

IUPACN-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine
SMILESCOc1ccccc1C(C)C(C)CNc1cc(-c2cc(-c3ccnc(F)c3)nc(-c3cc4cccc(CCNc5cc(-c6ccc(C)nc6)ncn5)c4o3)c2)ncn1
InChIInChI=1S/C46H42FN9O2/c1-28(30(3)36-10-5-6-11-41(36)57-4)24-51-45-23-38(53-27-55-45)35-18-39(32-15-16-48-43(47)21-32)56-40(19-35)42-20-33-9-7-8-31(46(33)58-42)14-17-49-44-22-37(52-26-54-44)34-13-12-29(2)50-25-34/h5-13,15-16,18-23,25-28,30H,14,17,24H2,1-4H3,(H,49,52,54)(H,51,53,55)
InChIKeyFMWPXAOKOVRGDY-UHFFFAOYSA-N
MW771.90 g/mol
LogP9.83
Rot. Bonds14

About N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine

N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine (PubChem CID 123216835) has the molecular formula C46H42FN9O2 and a molecular weight of 771.90 g/mol. Its IUPAC name is N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine
PubChem CID123216835
Molecular FormulaC46H42FN9O2
Molecular Weight771.90 g/mol
Exact Mass771.34
IUPAC NameN-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine
SMILESCOc1ccccc1C(C)C(C)CNc1cc(-c2cc(-c3ccnc(F)c3)nc(-c3cc4cccc(CCNc5cc(-c6ccc(C)nc6)ncn5)c4o3)c2)ncn1
InChIInChI=1S/C46H42FN9O2/c1-28(30(3)36-10-5-6-11-41(36)57-4)24-51-45-23-38(53-27-55-45)35-18-39(32-15-16-48-43(47)21-32)56-40(19-35)42-20-33-9-7-8-31(46(33)58-42)14-17-49-44-22-37(52-26-54-44)34-13-12-29(2)50-25-34/h5-13,15-16,18-23,25-28,30H,14,17,24H2,1-4H3,(H,49,52,54)(H,51,53,55)
InChIKeyFMWPXAOKOVRGDY-UHFFFAOYSA-N
XLogP9.83
TPSA136.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.90
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine 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

4-(1-Benzofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-(1-methylpyrrol-2-yl)pyrimidine
CID 10833166
4'-(2-furyl)-N-pyrazin-2-yl-4,5'-bipyrimidin-2'-amine
CID 11565927
4'-(2-furyl)-N-(6-methoxypyridin-3-yl)-4,5'-bipyrimidin-2'-amine
CID 11638790
N-(4-phenylmethoxyphenyl)-6-[5-(piperidin-1-ylmethyl)furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine;hydrochloride
CID 44531688
(4-Benzyloxy-phenyl)-(6-(5-(pyridin-3-ylaminomethyl)-furan-2-yl)-pyrido[3,4-d]pyrimidin-4-yl)-amine
CID 44531689
4-[2-Morpholin-4-yl-6-(5-pyridin-4-ylfuran-2-yl)pyrimidin-4-yl]morpholine
CID 45487716
(S)-3-(1-(4-(benzofuran-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54580238
(R)-3-(1-(4-(benzofuran-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581233
rac-3-(1-(6-(benzofuran-2-yl)pyrimidin-4-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581234
(S)-3-(1-(2-amino-6-(benzofuran-2-yl)pyrimidin-4-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581235
3-[1-[4-(1-Benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
CID 54585152
4-[[[4-(1-Benzofuran-2-yl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 101910775

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine?
The IUPAC name of N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine (CID 123216835) is N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine is COc1ccccc1C(C)C(C)CNc1cc(-c2cc(-c3ccnc(F)c3)nc(-c3cc4cccc(CCNc5cc(-c6ccc(C)nc6)ncn5)c4o3)c2)ncn1.
What is the InChIKey of N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine?
The InChIKey is FMWPXAOKOVRGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42FN9O2/c1-28(30(3)36-10-5-6-11-41(36)57-4)24-51-45-23-38(53-27-55-45)35-18-39(32-15-16-48-43(47)21-32)56-40(19-35)42-20-33-9-7-8-31(46(33)58-42)14-17-49-44-22-37(52-26-54-44)34-13-12-29(2)50-25-34/h5-13,15-16,18-23,25-28,30H,14,17,24H2,1-4H3,(H,49,52,54)(H,51,53,55).
What are the key properties of N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine?
N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 771.90 g/mol, XLogP of 9.83, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[6-(2-fluoro-4-pyridinyl)-4-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1-benzofuran-7-yl]ethyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 123216835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).