6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one

C22H28ClN7O2S — CID 156776780

IUPAC6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc(N)c(Sc4ccc5nn(C)cc5c4Cl)c(=O)n3C)CC2)[C@@H]1N
InChIInChI=1S/C22H28ClN7O2S/c1-12-18(24)22(11-32-12)6-8-30(9-7-22)21-26-19(25)17(20(31)29(21)3)33-15-5-4-14-13(16(15)23)10-28(2)27-14/h4-5,10,12,18H,6-9,11,24-25H2,1-3H3/t12-,18+/m0/s1
InChIKeyGIQDOCOKLUZKGP-KPZWWZAWSA-N
MW490.03 g/mol
LogP2.39
Rot. Bonds3

About 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one

6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one (PubChem CID 156776780) has the molecular formula C22H28ClN7O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one
PubChem CID156776780
Molecular FormulaC22H28ClN7O2S
Molecular Weight490.03 g/mol
Exact Mass489.17
IUPAC Name6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc(N)c(Sc4ccc5nn(C)cc5c4Cl)c(=O)n3C)CC2)[C@@H]1N
InChIInChI=1S/C22H28ClN7O2S/c1-12-18(24)22(11-32-12)6-8-30(9-7-22)21-26-19(25)17(20(31)29(21)3)33-15-5-4-14-13(16(15)23)10-28(2)27-14/h4-5,10,12,18H,6-9,11,24-25H2,1-3H3/t12-,18+/m0/s1
InChIKeyGIQDOCOKLUZKGP-KPZWWZAWSA-N
XLogP2.39
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one?
The IUPAC name of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one (CID 156776780) is 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one?
The canonical SMILES for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one is C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4ccc5nn(C)cc5c4Cl)c(=O)n3C)CC2)[C@@H]1N.
What is the InChIKey of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one?
The InChIKey is GIQDOCOKLUZKGP-KPZWWZAWSA-N. The full InChI is InChI=1S/C22H28ClN7O2S/c1-12-18(24)22(11-32-12)6-8-30(9-7-22)21-26-19(25)17(20(31)29(21)3)33-15-5-4-14-13(16(15)23)10-28(2)27-14/h4-5,10,12,18H,6-9,11,24-25H2,1-3H3/t12-,18+/m0/s1.
What are the key properties of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one?
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one has a molecular weight of 490.03 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one is sourced from PubChem (CID 156776780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).