1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide

C36H41N9O4 — CID 178044941

About 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide

1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide (PubChem CID 178044941) has the molecular formula C36H41N9O4 and a molecular weight of 663.78 g/mol. Its IUPAC name is 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide
• PubChem CID: 178044941
• Molecular Formula: C36H41N9O4
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.33
• IUPAC Name: 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide
• SMILES: CC(Oc1cc(-n2ccc(C(=O)NC3CCOC3)n2)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1)C1CCCN1C
• InChI: InChI=1S/C36H41N9O4/c1-21(28-8-5-15-44(28)2)48-30-18-29(45-16-11-27(42-45)35(46)39-23-12-17-47-20-23)40-34(41-30)32-24-7-4-14-36(33(24)49-43-32)13-3-6-22-9-10-26(38)25(19-37)31(22)36/h9-11,16,18,21,23,28H,3-8,12-15,17,20,38H2,1-2H3,(H,39,46)
• InChIKey: VUCFCVIUUVEREX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 170.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide?

The IUPAC name of 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide (CID 178044941) is 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide?

The canonical SMILES for 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide is CC(Oc1cc(-n2ccc(C(=O)NC3CCOC3)n2)nc(-c2noc3c2CCCC32CCCc3ccc(N)c(C#N)c32)n1)C1CCCN1C.

What is the InChIKey of 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide?

The InChIKey is VUCFCVIUUVEREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N9O4/c1-21(28-8-5-15-44(28)2)48-30-18-29(45-16-11-27(42-45)35(46)39-23-12-17-47-20-23)40-34(41-30)32-24-7-4-14-36(33(24)49-43-32)13-3-6-22-9-10-26(38)25(19-37)31(22)36/h9-11,16,18,21,23,28H,3-8,12-15,17,20,38H2,1-2H3,(H,39,46).

What are the key properties of 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide?

1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide has a molecular weight of 663.78 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-amino-5-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl)-6-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(oxolan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 178044941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).