1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide

C36H45N9O5 — CID 178044967

About 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide

1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide (PubChem CID 178044967) has the molecular formula C36H45N9O5 and a molecular weight of 683.81 g/mol. Its IUPAC name is 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
• PubChem CID: 178044967
• Molecular Formula: C36H45N9O5
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.35
• IUPAC Name: 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
• SMILES: C=NCc1c(N)ccc2c1C1(CCCc3c(-c4nc(OC(C)C5C(OC)CCN5C)cc(-n5ccc(C(=O)NCCOC)n5)n4)noc31)CC2
• InChI: InChI=1S/C36H45N9O5/c1-21(32-27(48-5)12-16-44(32)3)49-29-19-28(45-17-11-26(42-45)35(46)39-15-18-47-4)40-34(41-29)31-23-7-6-13-36(33(23)50-43-31)14-10-22-8-9-25(37)24(20-38-2)30(22)36/h8-9,11,17,19,21,27,32H,2,6-7,10,12-16,18,20,37H2,1,3-5H3,(H,39,46)
• InChIKey: NTSJEBZBLJSGIG-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 168.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?

The IUPAC name of 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide (CID 178044967) is 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?

The canonical SMILES for 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide is C=NCc1c(N)ccc2c1C1(CCCc3c(-c4nc(OC(C)C5C(OC)CCN5C)cc(-n5ccc(C(=O)NCCOC)n5)n4)noc31)CC2.

What is the InChIKey of 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?

The InChIKey is NTSJEBZBLJSGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9O5/c1-21(32-27(48-5)12-16-44(32)3)49-29-19-28(45-17-11-26(42-45)35(46)39-15-18-47-4)40-34(41-29)31-23-7-6-13-36(33(23)50-43-31)14-10-22-8-9-25(37)24(20-38-2)30(22)36/h8-9,11,17,19,21,27,32H,2,6-7,10,12-16,18,20,37H2,1,3-5H3,(H,39,46).

What are the key properties of 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?

1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide has a molecular weight of 683.81 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-amino-4-[(methylideneamino)methyl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[1-(3-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 178044967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).