2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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

C31H37N9O3S — CID 178106392

About 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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

2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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 (PubChem CID 178106392) has the molecular formula C31H37N9O3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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.

Molecular Properties

• Compound Name: 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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
• PubChem CID: 178106392
• Molecular Formula: C31H37N9O3S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.27
• IUPAC Name: 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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
• SMILES: COc1nn(C(C)C2CCCN2C)c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc(NC3CC3O)c12
• InChI: InChI=1S/C31H37N9O3S/c1-15(19-8-6-12-39(19)2)40-29-22(30(37-40)42-3)27(34-18-13-20(18)41)35-28(36-29)24-16-7-4-10-31(25(16)43-38-24)11-5-9-21-23(31)17(14-32)26(33)44-21/h15,18-20,41H,4-13,33H2,1-3H3,(H,34,35,36)
• InChIKey: WLPBAKSGRNUNQP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 164.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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?

The IUPAC name of 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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 178106392) is 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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.

What is the SMILES notation for 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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?

The canonical SMILES for 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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 is COc1nn(C(C)C2CCCN2C)c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc(NC3CC3O)c12.

What is the InChIKey of 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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?

The InChIKey is WLPBAKSGRNUNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O3S/c1-15(19-8-6-12-39(19)2)40-29-22(30(37-40)42-3)27(34-18-13-20(18)41)35-28(36-29)24-16-7-4-10-31(25(16)43-38-24)11-5-9-21-23(31)17(14-32)26(33)44-21/h15,18-20,41H,4-13,33H2,1-3H3,(H,34,35,36).

What are the key properties of 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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?

2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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 has a molecular weight of 615.76 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-[(2-hydroxycyclopropyl)amino]-3-methoxy-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 is sourced from PubChem (CID 178106392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).