(7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H37N9O2S — CID 168850381

IUPAC(7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1cc(N2Cc3cnn(C)c3C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C32H37N9O2S/c1-18(22-8-6-12-39(22)2)42-26-13-25(41-16-19-15-35-40(3)23(19)17-41)36-31(37-26)28-20-7-4-10-32(29(20)43-38-28)11-5-9-24-27(32)21(14-33)30(34)44-24/h13,15,18,22H,4-12,16-17,34H2,1-3H3/t18-,22-,32-/m0/s1
InChIKeyFGLXKUHVGMKXBU-GANKUMKJSA-N
MW611.78 g/mol
LogP4.72
Rot. Bonds5

About (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850381) has the molecular formula C32H37N9O2S and a molecular weight of 611.78 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name(7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850381
Molecular FormulaC32H37N9O2S
Molecular Weight611.78 g/mol
Exact Mass611.28
IUPAC Name(7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1cc(N2Cc3cnn(C)c3C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C32H37N9O2S/c1-18(22-8-6-12-39(22)2)42-26-13-25(41-16-19-15-35-40(3)23(19)17-41)36-31(37-26)28-20-7-4-10-32(29(20)43-38-28)11-5-9-24-27(32)21(14-33)30(34)44-24/h13,15,18,22H,4-12,16-17,34H2,1-3H3/t18-,22-,32-/m0/s1
InChIKeyFGLXKUHVGMKXBU-GANKUMKJSA-N
XLogP4.72
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile 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 (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850381) is (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-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 (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1cc(N2Cc3cnn(C)c3C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is FGLXKUHVGMKXBU-GANKUMKJSA-N. The full InChI is InChI=1S/C32H37N9O2S/c1-18(22-8-6-12-39(22)2)42-26-13-25(41-16-19-15-35-40(3)23(19)17-41)36-31(37-26)28-20-7-4-10-32(29(20)43-38-28)11-5-9-24-27(32)21(14-33)30(34)44-24/h13,15,18,22H,4-12,16-17,34H2,1-3H3/t18-,22-,32-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 611.78 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 168850381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).