[3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C25H28FN5O2 — CID 135430742

IUPAC[3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCCN1CCCC1CNc1cc(-c2cc(C(=O)c3ccc(C)cc3F)ccc2O)nc(N)n1
InChIInChI=1S/C25H28FN5O2/c1-3-31-10-4-5-17(31)14-28-23-13-21(29-25(27)30-23)19-12-16(7-9-22(19)32)24(33)18-8-6-15(2)11-20(18)26/h6-9,11-13,17,32H,3-5,10,14H2,1-2H3,(H3,27,28,29,30)
InChIKeyLRIBLDGMLMAKOQ-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.01
Rot. Bonds7

About [3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135430742) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is [3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135430742
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name[3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCCN1CCCC1CNc1cc(-c2cc(C(=O)c3ccc(C)cc3F)ccc2O)nc(N)n1
InChIInChI=1S/C25H28FN5O2/c1-3-31-10-4-5-17(31)14-28-23-13-21(29-25(27)30-23)19-12-16(7-9-22(19)32)24(33)18-8-6-15(2)11-20(18)26/h6-9,11-13,17,32H,3-5,10,14H2,1-2H3,(H3,27,28,29,30)
InChIKeyLRIBLDGMLMAKOQ-UHFFFAOYSA-N
XLogP4.01
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647107
3-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440659
[3-[2-Amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135401115
[3-[2-Amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135404957
[3-(2-Aminopyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluorophenyl)methanone
CID 135412826
[3-(2-Aminopyrimidin-4-yl)-4-hydroxyphenyl]-(2,4-difluorophenyl)methanone
CID 135412853
[3-(2-Amino-6-chloropyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135430566
2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 135430782
(4-Chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone
CID 135433975
[3-(2-Aminopyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135444577
[3-[2-Amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135464289

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135430742) is [3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is CCN1CCCC1CNc1cc(-c2cc(C(=O)c3ccc(C)cc3F)ccc2O)nc(N)n1.
What is the InChIKey of [3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is LRIBLDGMLMAKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-3-31-10-4-5-17(31)14-28-23-13-21(29-25(27)30-23)19-12-16(7-9-22(19)32)24(33)18-8-6-15(2)11-20(18)26/h6-9,11-13,17,32H,3-5,10,14H2,1-2H3,(H3,27,28,29,30).
What are the key properties of [3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 449.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135430742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).