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

C31H33ClN10OS — CID 178106136

IUPAC2'-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
SMILESCc1nn(-c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc3c2cnn3C(C)C2CCCN2C)cc1Cl
InChIInChI=1S/C31H33ClN10OS/c1-16-21(32)15-41(38-16)29-20-14-35-42(17(2)22-8-6-12-40(22)3)30(20)37-28(36-29)25-18-7-4-10-31(26(18)43-39-25)11-5-9-23-24(31)19(13-33)27(34)44-23/h14-15,17,22H,4-12,34H2,1-3H3
InChIKeyUUGRISCIAJXQSO-UHFFFAOYSA-N
MW629.19 g/mol
LogP5.76
Rot. Bonds4

About 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

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 (PubChem CID 178106136) has the molecular formula C31H33ClN10OS and a molecular weight of 629.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2'-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
PubChem CID178106136
Molecular FormulaC31H33ClN10OS
Molecular Weight629.19 g/mol
Exact Mass628.22
IUPAC Name2'-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
SMILESCc1nn(-c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc3c2cnn3C(C)C2CCCN2C)cc1Cl
InChIInChI=1S/C31H33ClN10OS/c1-16-21(32)15-41(38-16)29-20-14-35-42(17(2)22-8-6-12-40(22)3)30(20)37-28(36-29)25-18-7-4-10-31(26(18)43-39-25)11-5-9-23-24(31)19(13-33)27(34)44-23/h14-15,17,22H,4-12,34H2,1-3H3
InChIKeyUUGRISCIAJXQSO-UHFFFAOYSA-N
XLogP5.76
TPSA140.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.19
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
2'-amino-3-[4-(3,4-dihydroxy-3-methylpiperidin-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 178106127
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-[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
(7S)-2'-amino-3-[4-[(3S,4S)-3-cyano-4-hydroxypiperidin-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 178107602
(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
2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-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 178106302
2'-amino-3-[4-(3-ethyl-3-methylpiperidin-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 178105307
(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-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 178105779
(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
(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
2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-(4-methyl-1,4,6,7-tetrahydropyrazolo[4,5-f][1,4]oxazepin-5-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 178106619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc3c2cnn3C(C)C2CCCN2C)cc1Cl.
What is the InChIKey of 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?
The InChIKey is UUGRISCIAJXQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN10OS/c1-16-21(32)15-41(38-16)29-20-14-35-42(17(2)22-8-6-12-40(22)3)30(20)37-28(36-29)25-18-7-4-10-31(26(18)43-39-25)11-5-9-23-24(31)19(13-33)27(34)44-23/h14-15,17,22H,4-12,34H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 629.19 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178106136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).