2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

C31H41N9O2S — CID 178104987

IUPAC2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
SMILESCCCc1sc(N)c(C#N)c1-c1onc(-c2nc(N3CCCC(C)C3)c3cnn(CC4CCCN4C)c3n2)c1COCC
InChIInChI=1S/C31H41N9O2S/c1-5-9-24-25(21(14-32)28(33)43-24)27-23(18-41-6-2)26(37-42-27)29-35-30(39-13-7-10-19(3)16-39)22-15-34-40(31(22)36-29)17-20-11-8-12-38(20)4/h15,19-20H,5-13,16-18,33H2,1-4H3
InChIKeyMIBWBFXNJOSECC-UHFFFAOYSA-N
MW603.80 g/mol
LogP5.48
Rot. Bonds10

About 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178104987) has the molecular formula C31H41N9O2S and a molecular weight of 603.80 g/mol. Its IUPAC name is 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
PubChem CID178104987
Molecular FormulaC31H41N9O2S
Molecular Weight603.80 g/mol
Exact Mass603.31
IUPAC Name2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
SMILESCCCc1sc(N)c(C#N)c1-c1onc(-c2nc(N3CCCC(C)C3)c3cnn(CC4CCCN4C)c3n2)c1COCC
InChIInChI=1S/C31H41N9O2S/c1-5-9-24-25(21(14-32)28(33)43-24)27-23(18-41-6-2)26(37-42-27)29-35-30(39-13-7-10-19(3)16-39)22-15-34-40(31(22)36-29)17-20-11-8-12-38(20)4/h15,19-20H,5-13,16-18,33H2,1-4H3
InChIKeyMIBWBFXNJOSECC-UHFFFAOYSA-N
XLogP5.48
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile with MolForge

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Related Compounds

(7S)-2'-amino-3-[4-[(3R)-3-(difluoromethyl)-3-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 178104682
2-Amino-4-[3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile
CID 178104686
2'-amino-3-[4-[3-(difluoromethyl)-3-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 178104734
2'-amino-3-[3-fluoro-1-[1-(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 178104828
(7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-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 178104889
(7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-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 178105064
(7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105065
(7S)-2'-amino-3-[4-[(3S)-3-(difluoromethyl)-3-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 178105262
2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 178105319
2'-amino-3-[4-(2,2-difluoroethylamino)-1-[1-(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 178105434
(7S)-2'-amino-3-[1-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 178105457
2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105459

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (CID 178104987) is 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is CCCc1sc(N)c(C#N)c1-c1onc(-c2nc(N3CCCC(C)C3)c3cnn(CC4CCCN4C)c3n2)c1COCC.
What is the InChIKey of 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
The InChIKey is MIBWBFXNJOSECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O2S/c1-5-9-24-25(21(14-32)28(33)43-24)27-23(18-41-6-2)26(37-42-27)29-35-30(39-13-7-10-19(3)16-39)22-15-34-40(31(22)36-29)17-20-11-8-12-38(20)4/h15,19-20H,5-13,16-18,33H2,1-4H3.
What are the key properties of 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 603.80 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(ethoxymethyl)-3-[4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178104987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).