(7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C25H33ClN6O2 — CID 178104870

IUPAC(7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCNCCC[C@H](C)[C@H](C)n1ncc2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21
InChIInChI=1S/C25H33ClN6O2/c1-15(8-7-13-27-3)16(2)32-24-18(14-28-32)22(26)29-23(30-24)20-17-9-6-12-25(21(17)34-31-20)11-5-4-10-19(25)33/h14-16,27H,4-13H2,1-3H3/t15-,16-,25+/m0/s1
InChIKeyHBCHSSCBCLZBOA-DUOCMMSMSA-N
MW485.03 g/mol
LogP5.05
Rot. Bonds7

About (7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 178104870) has the molecular formula C25H33ClN6O2 and a molecular weight of 485.03 g/mol. Its IUPAC name is (7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID178104870
Molecular FormulaC25H33ClN6O2
Molecular Weight485.03 g/mol
Exact Mass484.24
IUPAC Name(7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCNCCC[C@H](C)[C@H](C)n1ncc2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21
InChIInChI=1S/C25H33ClN6O2/c1-15(8-7-13-27-3)16(2)32-24-18(14-28-32)22(26)29-23(30-24)20-17-9-6-12-25(21(17)34-31-20)11-5-4-10-19(25)33/h14-16,27H,4-13H2,1-3H3/t15-,16-,25+/m0/s1
InChIKeyHBCHSSCBCLZBOA-DUOCMMSMSA-N
XLogP5.05
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 178104870) is (7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is CNCCC[C@H](C)[C@H](C)n1ncc2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21.
What is the InChIKey of (7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is HBCHSSCBCLZBOA-DUOCMMSMSA-N. The full InChI is InChI=1S/C25H33ClN6O2/c1-15(8-7-13-27-3)16(2)32-24-18(14-28-32)22(26)29-23(30-24)20-17-9-6-12-25(21(17)34-31-20)11-5-4-10-19(25)33/h14-16,27H,4-13H2,1-3H3/t15-,16-,25+/m0/s1.
What are the key properties of (7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 485.03 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-chloro-1-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 178104870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).