(6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C26H34FN5O — CID 57497064

IUPAC(6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC3CCCN(Cc4ccccc4)C3)ccc2F)N=C1N
InChIInChI=1S/C26H34FN5O/c1-25(2)23(33)31(4)24(28)30-26(25,3)21-15-19(12-13-22(21)27)29-20-11-8-14-32(17-20)16-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20,29H,8,11,14,16-17H2,1-4H3,(H2,28,30)/t20?,26-/m1/s1
InChIKeyXNZJQUARBHFVFR-NBXNUCLWSA-N
MW451.59 g/mol
LogP3.93
Rot. Bonds5

About (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 57497064) has the molecular formula C26H34FN5O and a molecular weight of 451.59 g/mol. Its IUPAC name is (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID57497064
Molecular FormulaC26H34FN5O
Molecular Weight451.59 g/mol
Exact Mass451.27
IUPAC Name(6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC3CCCN(Cc4ccccc4)C3)ccc2F)N=C1N
InChIInChI=1S/C26H34FN5O/c1-25(2)23(33)31(4)24(28)30-26(25,3)21-15-19(12-13-22(21)27)29-20-11-8-14-32(17-20)16-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20,29H,8,11,14,16-17H2,1-4H3,(H2,28,30)/t20?,26-/m1/s1
InChIKeyXNZJQUARBHFVFR-NBXNUCLWSA-N
XLogP3.93
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one with MolForge

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Related Compounds

(6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497076
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
(6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497057
(6S)-2-amino-6-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497028
(6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66747626
(6S)-2-amino-6-[2-fluoro-5-[2-(5-methyl-1H-pyrazol-3-yl)ethylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66746300
1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
CID 25381608
(3S)-N-(3,4-difluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25381174
1-benzyl-N-(3-bromo-4-fluorophenyl)pyrrolidin-3-amine
CID 104776249
(6S)-2-amino-6-[5-[2-(2,2-difluorocyclopropyl)ethyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 58082762
4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
CID 113259599
4-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluoroanilino]-2-methylbenzonitrile
CID 66727840

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 57497064) is (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)[C@@](C)(c2cc(NC3CCCN(Cc4ccccc4)C3)ccc2F)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is XNZJQUARBHFVFR-NBXNUCLWSA-N. The full InChI is InChI=1S/C26H34FN5O/c1-25(2)23(33)31(4)24(28)30-26(25,3)21-15-19(12-13-22(21)27)29-20-11-8-14-32(17-20)16-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20,29H,8,11,14,16-17H2,1-4H3,(H2,28,30)/t20?,26-/m1/s1.
What are the key properties of (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 451.59 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 57497064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).