5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C37H45N11O4 — CID 178044595

About 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044595) has the molecular formula C37H45N11O4 and a molecular weight of 707.84 g/mol. Its IUPAC name is 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044595
• Molecular Formula: C37H45N11O4
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.37
• IUPAC Name: 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: COC1CCN(C)C1C(C)Oc1cc(-n2ccc(/C(N)=C/N(N)C3CCOC3)n2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1
• InChI: InChI=1S/C37H45N11O4/c1-21(34-29(49-3)10-14-46(34)2)51-31-17-30(48-15-9-28(44-48)27(40)19-47(41)23-11-16-50-20-23)42-36(43-31)33-24-5-4-12-37(35(24)52-45-33)13-8-22-6-7-26(39)25(18-38)32(22)37/h6-7,9,15,17,19,21,23,29,34H,4-5,8,10-14,16,20,39-41H2,1-3H3/b27-19-
• InChIKey: QGLNWVDDJJHLSG-DIBXZPPDSA-N
• XLogP: 3.05
• TPSA: 205.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The IUPAC name of 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044595) is 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

What is the SMILES notation for 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The canonical SMILES for 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is COC1CCN(C)C1C(C)Oc1cc(-n2ccc(/C(N)=C/N(N)C3CCOC3)n2)nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)n1.

What is the InChIKey of 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The InChIKey is QGLNWVDDJJHLSG-DIBXZPPDSA-N. The full InChI is InChI=1S/C37H45N11O4/c1-21(34-29(49-3)10-14-46(34)2)51-31-17-30(48-15-9-28(44-48)27(40)19-47(41)23-11-16-50-20-23)42-36(43-31)33-24-5-4-12-37(35(24)52-45-33)13-8-22-6-7-26(39)25(18-38)32(22)37/h6-7,9,15,17,19,21,23,29,34H,4-5,8,10-14,16,20,39-41H2,1-3H3/b27-19-.

What are the key properties of 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 707.84 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3'-[4-[3-[(Z)-1-amino-2-[amino(oxolan-3-yl)amino]ethenyl]pyrazol-1-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).