N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide

C27H35N7O — CID 118139808

About N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide

N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide (PubChem CID 118139808) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide
• PubChem CID: 118139808
• Molecular Formula: C27H35N7O
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.29
• IUPAC Name: N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide
• SMILES: CC(C)C1CCN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
• InChI: InChI=1S/C27H35N7O/c1-18(2)21-11-13-34(16-21)27(35)32-25-7-5-4-6-19-14-20(8-9-23(19)25)24-10-12-28-26(31-24)30-22-15-29-33(3)17-22/h8-10,12,14-15,17-18,21,25H,4-7,11,13,16H2,1-3H3,(H,32,35)(H,28,30,31)
• InChIKey: ASOTWJPFLYDQES-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide?

The IUPAC name of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide (CID 118139808) is N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide.

What is the SMILES notation for N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide?

The canonical SMILES for N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide is CC(C)C1CCN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.

What is the InChIKey of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide?

The InChIKey is ASOTWJPFLYDQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O/c1-18(2)21-11-13-34(16-21)27(35)32-25-7-5-4-6-19-14-20(8-9-23(19)25)24-10-12-28-26(31-24)30-22-15-29-33(3)17-22/h8-10,12,14-15,17-18,21,25H,4-7,11,13,16H2,1-3H3,(H,32,35)(H,28,30,31).

What are the key properties of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide?

N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide has a molecular weight of 473.63 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 118139808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).