N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide

C28H31FN8O2 — CID 71067042

IUPACN-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide
SMILESCCN1CCN(c2cc(CF)cc(C(=O)Nc3ccc(C)c(-c4nc5cnc(N)nc5n(C)c4=O)c3)c2)CC1
InChIInChI=1S/C28H31FN8O2/c1-4-36-7-9-37(10-8-36)21-12-18(15-29)11-19(13-21)26(38)32-20-6-5-17(2)22(14-20)24-27(39)35(3)25-23(33-24)16-31-28(30)34-25/h5-6,11-14,16H,4,7-10,15H2,1-3H3,(H,32,38)(H2,30,31,34)
InChIKeyPIHYYXSOGIZUBE-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.14
Rot. Bonds6

About N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide

N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide (PubChem CID 71067042) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide
PubChem CID71067042
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC NameN-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide
SMILESCCN1CCN(c2cc(CF)cc(C(=O)Nc3ccc(C)c(-c4nc5cnc(N)nc5n(C)c4=O)c3)c2)CC1
InChIInChI=1S/C28H31FN8O2/c1-4-36-7-9-37(10-8-36)21-12-18(15-29)11-19(13-21)26(38)32-20-6-5-17(2)22(14-20)24-27(39)35(3)25-23(33-24)16-31-28(30)34-25/h5-6,11-14,16H,4,7-10,15H2,1-3H3,(H,32,38)(H2,30,31,34)
InChIKeyPIHYYXSOGIZUBE-UHFFFAOYSA-N
XLogP3.14
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide with MolForge

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Related Compounds

3-(fluoromethyl)-N-[4-methyl-3-[8-methyl-2-[(2-methyl-3-pyridinyl)amino]-7-oxopteridin-6-yl]phenyl]benzamide
CID 71067020
N-[3-(2,8-dimethyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methanamine
CID 143161554
N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11563019
N-[3-(2-chloro-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59723641
2-amino-8-methyl-6-(2-methylphenyl)pteridin-7-one
CID 141137248
N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90824664
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 15949048
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 17495429
N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11649501
N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 11606245
3-(fluoromethyl)-5-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]benzamide
CID 71068874

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide?
The IUPAC name of N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide (CID 71067042) is N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide is CCN1CCN(c2cc(CF)cc(C(=O)Nc3ccc(C)c(-c4nc5cnc(N)nc5n(C)c4=O)c3)c2)CC1.
What is the InChIKey of N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide?
The InChIKey is PIHYYXSOGIZUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-4-36-7-9-37(10-8-36)21-12-18(15-29)11-19(13-21)26(38)32-20-6-5-17(2)22(14-20)24-27(39)35(3)25-23(33-24)16-31-28(30)34-25/h5-6,11-14,16H,4,7-10,15H2,1-3H3,(H,32,38)(H2,30,31,34).
What are the key properties of N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide?
N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide has a molecular weight of 530.61 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide is sourced from PubChem (CID 71067042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).