(7S)-2'-amino-3-[4-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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

C33H39N9O2S — CID 168850939

About (7S)-2'-amino-3-[4-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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 168850939) has the molecular formula C33H39N9O2S and a molecular weight of 625.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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: 168850939
• Molecular Formula: C33H39N9O2S
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.29
• IUPAC Name: (7S)-2'-amino-3-[4-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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
• SMILES: C[C@H](Oc1cc(-n2cc3c(n2)CCN(C)C3)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C33H39N9O2S/c1-19(24-8-6-13-41(24)3)43-27-15-26(42-18-20-17-40(2)14-10-23(20)38-42)36-32(37-27)29-21-7-4-11-33(30(21)44-39-29)12-5-9-25-28(33)22(16-34)31(35)45-25/h15,18-19,24H,4-14,17,35H2,1-3H3/t19-,24-,33-/m0/s1
• InChIKey: PIIQCMLEWIVNQO-VDWJFZCESA-N
• XLogP: 4.64
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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 168850939) is (7S)-2'-amino-3-[4-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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(-n2cc3c(n2)CCN(C)C3)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of (7S)-2'-amino-3-[4-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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 PIIQCMLEWIVNQO-VDWJFZCESA-N. The full InChI is InChI=1S/C33H39N9O2S/c1-19(24-8-6-13-41(24)3)43-27-15-26(42-18-20-17-40(2)14-10-23(20)38-42)36-32(37-27)29-21-7-4-11-33(30(21)44-39-29)12-5-9-25-28(33)22(16-34)31(35)45-25/h15,18-19,24H,4-14,17,35H2,1-3H3/t19-,24-,33-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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 625.80 g/mol, XLogP of 4.64, 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-(5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-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 168850939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).