N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide

C25H27N7O2 — CID 142333803

About N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide

N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide (PubChem CID 142333803) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
• PubChem CID: 142333803
• Molecular Formula: C25H27N7O2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
• SMILES: Nc1ncc(NC(=O)C2=NCCCc3ccc(-c4cncc(CN5CCOCC5)c4)cc32)cn1
• InChI: InChI=1S/C25H27N7O2/c26-25-29-14-21(15-30-25)31-24(33)23-22-11-19(4-3-18(22)2-1-5-28-23)20-10-17(12-27-13-20)16-32-6-8-34-9-7-32/h3-4,10-15H,1-2,5-9,16H2,(H,31,33)(H2,26,29,30)
• InChIKey: HMFIVSXXMPVLJK-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 118.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The IUPAC name of N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide (CID 142333803) is N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

What is the SMILES notation for N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The canonical SMILES for N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide is Nc1ncc(NC(=O)C2=NCCCc3ccc(-c4cncc(CN5CCOCC5)c4)cc32)cn1.

What is the InChIKey of N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The InChIKey is HMFIVSXXMPVLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c26-25-29-14-21(15-30-25)31-24(33)23-22-11-19(4-3-18(22)2-1-5-28-23)20-10-17(12-27-13-20)16-32-6-8-34-9-7-32/h3-4,10-15H,1-2,5-9,16H2,(H,31,33)(H2,26,29,30).

What are the key properties of N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide is sourced from PubChem (CID 142333803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).