(6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one

C27H36FN5O3 — CID 156666046

IUPAC(6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one
SMILESCc1c(Nc2ccc(OCC(C)(C)F)nc2)cccc1[C@]1(C)CC(=O)N([C@@H]2CCO[C@H](C)C2)C(N)=N1
InChIInChI=1S/C27H36FN5O3/c1-17-13-20(11-12-35-17)33-24(34)14-27(5,32-25(33)29)21-7-6-8-22(18(21)2)31-19-9-10-23(30-15-19)36-16-26(3,4)28/h6-10,15,17,20,31H,11-14,16H2,1-5H3,(H2,29,32)/t17-,20-,27+/m1/s1
InChIKeySHHZFXAMCJJCSE-KOXFWSKDSA-N
MW497.62 g/mol
LogP4.59
Rot. Bonds7

About (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one

(6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one (PubChem CID 156666046) has the molecular formula C27H36FN5O3 and a molecular weight of 497.62 g/mol. Its IUPAC name is (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one
PubChem CID156666046
Molecular FormulaC27H36FN5O3
Molecular Weight497.62 g/mol
Exact Mass497.28
IUPAC Name(6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one
SMILESCc1c(Nc2ccc(OCC(C)(C)F)nc2)cccc1[C@]1(C)CC(=O)N([C@@H]2CCO[C@H](C)C2)C(N)=N1
InChIInChI=1S/C27H36FN5O3/c1-17-13-20(11-12-35-17)33-24(34)14-27(5,32-25(33)29)21-7-6-8-22(18(21)2)31-19-9-10-23(30-15-19)36-16-26(3,4)28/h6-10,15,17,20,31H,11-14,16H2,1-5H3,(H2,29,32)/t17-,20-,27+/m1/s1
InChIKeySHHZFXAMCJJCSE-KOXFWSKDSA-N
XLogP4.59
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one (CID 156666046) is (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one is Cc1c(Nc2ccc(OCC(C)(C)F)nc2)cccc1[C@]1(C)CC(=O)N([C@@H]2CCO[C@H](C)C2)C(N)=N1.
What is the InChIKey of (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one?
The InChIKey is SHHZFXAMCJJCSE-KOXFWSKDSA-N. The full InChI is InChI=1S/C27H36FN5O3/c1-17-13-20(11-12-35-17)33-24(34)14-27(5,32-25(33)29)21-7-6-8-22(18(21)2)31-19-9-10-23(30-15-19)36-16-26(3,4)28/h6-10,15,17,20,31H,11-14,16H2,1-5H3,(H2,29,32)/t17-,20-,27+/m1/s1.
What are the key properties of (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one has a molecular weight of 497.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 156666046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).