(6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one

C25H30ClN5O2 — CID 156666059

IUPAC(6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one
SMILESCc1ccc(Nc2cccc([C@]3(C)CC(=O)N([C@@H]4C[C@H]5CC[C@@](C)(C4)O5)C(N)=N3)c2Cl)cn1
InChIInChI=1S/C25H30ClN5O2/c1-15-7-8-16(14-28-15)29-20-6-4-5-19(22(20)26)25(3)13-21(32)31(23(27)30-25)17-11-18-9-10-24(2,12-17)33-18/h4-8,14,17-18,29H,9-13H2,1-3H3,(H2,27,30)/t17-,18-,24+,25+/m1/s1
InChIKeyDEVBFRHCUPCAPK-GEUPUMGHSA-N
MW468.00 g/mol
LogP4.65
Rot. Bonds4

About (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one

(6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one (PubChem CID 156666059) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one
PubChem CID156666059
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name(6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one
SMILESCc1ccc(Nc2cccc([C@]3(C)CC(=O)N([C@@H]4C[C@H]5CC[C@@](C)(C4)O5)C(N)=N3)c2Cl)cn1
InChIInChI=1S/C25H30ClN5O2/c1-15-7-8-16(14-28-15)29-20-6-4-5-19(22(20)26)25(3)13-21(32)31(23(27)30-25)17-11-18-9-10-24(2,12-17)33-18/h4-8,14,17-18,29H,9-13H2,1-3H3,(H2,27,30)/t17-,18-,24+,25+/m1/s1
InChIKeyDEVBFRHCUPCAPK-GEUPUMGHSA-N
XLogP4.65
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one (CID 156666059) is (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one is Cc1ccc(Nc2cccc([C@]3(C)CC(=O)N([C@@H]4C[C@H]5CC[C@@](C)(C4)O5)C(N)=N3)c2Cl)cn1.
What is the InChIKey of (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one?
The InChIKey is DEVBFRHCUPCAPK-GEUPUMGHSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-15-7-8-16(14-28-15)29-20-6-4-5-19(22(20)26)25(3)13-21(32)31(23(27)30-25)17-11-18-9-10-24(2,12-17)33-18/h4-8,14,17-18,29H,9-13H2,1-3H3,(H2,27,30)/t17-,18-,24+,25+/m1/s1.
What are the key properties of (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one has a molecular weight of 468.00 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 156666059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).