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

C24H29ClN6O2 — CID 178104856

IUPAC(7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@@H]([C@@H]1CCCN1C)n1ncc2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21
InChIInChI=1S/C24H29ClN6O2/c1-14(17-8-6-12-30(17)2)31-23-16(13-26-31)21(25)27-22(28-23)19-15-7-5-11-24(20(15)33-29-19)10-4-3-9-18(24)32/h13-14,17H,3-12H2,1-2H3/t14-,17-,24+/m0/s1
InChIKeyCORISVGNURXHHC-ZSCHSRKISA-N
MW468.99 g/mol
LogP4.51
Rot. Bonds3

About (7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 178104856) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is (7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID178104856
Molecular FormulaC24H29ClN6O2
Molecular Weight468.99 g/mol
Exact Mass468.20
IUPAC Name(7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@@H]([C@@H]1CCCN1C)n1ncc2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21
InChIInChI=1S/C24H29ClN6O2/c1-14(17-8-6-12-30(17)2)31-23-16(13-26-31)21(25)27-22(28-23)19-15-7-5-11-24(20(15)33-29-19)10-4-3-9-18(24)32/h13-14,17H,3-12H2,1-2H3/t14-,17-,24+/m0/s1
InChIKeyCORISVGNURXHHC-ZSCHSRKISA-N
XLogP4.51
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168909687
2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104820
(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106564
(7S)-2'-amino-3-[4-(cyclopropylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105006
2'-amino-3-[4-(4-chloro-3-methylpyrazol-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106136
CID 178106504
CID 178106504
(7S)-2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178107093
(3S,4R)-1-[6-[(4S)-2-aminospiro[3,5,6,7-tetrahydro-1-benzothiophen-3-ide-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperidine-3,4-diol;iron
CID 178105239
(7R)-2'-amino-3-[4-(6-methyl-7-oxopyrazolo[3,4-c]pyridin-2-yl)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 178044949
(7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106746
(7S)-2'-amino-3-[4-[(3S)-3-cyano-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106282
1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide
CID 178105424

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 178104856) is (7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@@H]([C@@H]1CCCN1C)n1ncc2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21.
What is the InChIKey of (7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is CORISVGNURXHHC-ZSCHSRKISA-N. The full InChI is InChI=1S/C24H29ClN6O2/c1-14(17-8-6-12-30(17)2)31-23-16(13-26-31)21(25)27-22(28-23)19-15-7-5-11-24(20(15)33-29-19)10-4-3-9-18(24)32/h13-14,17H,3-12H2,1-2H3/t14-,17-,24+/m0/s1.
What are the key properties of (7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 468.99 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]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 178104856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).