ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

C25H27N7O3 — CID 142996010

About ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 142996010) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 142996010
• Molecular Formula: C25H27N7O3
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.22
• IUPAC Name: ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
• SMILES: CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CC[C@H](OC)C4)nc3)cc2[nH]1
• InChI: InChI=1S/C25H27N7O3/c1-3-35-25(33)31-24-29-21-12-17(11-20(22(21)30-24)23-26-8-4-9-27-23)16-5-6-18(28-13-16)14-32-10-7-19(15-32)34-2/h4-6,8-9,11-13,19H,3,7,10,14-15H2,1-2H3,(H2,29,30,31,33)/t19-/m0/s1
• InChIKey: FISJAAWBRCZGOP-IBGZPJMESA-N
• XLogP: 3.87
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 142996010) is ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CC[C@H](OC)C4)nc3)cc2[nH]1.

What is the InChIKey of ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

The InChIKey is FISJAAWBRCZGOP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N7O3/c1-3-35-25(33)31-24-29-21-12-17(11-20(22(21)30-24)23-26-8-4-9-27-23)16-5-6-18(28-13-16)14-32-10-7-19(15-32)34-2/h4-6,8-9,11-13,19H,3,7,10,14-15H2,1-2H3,(H2,29,30,31,33)/t19-/m0/s1.

What are the key properties of ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 473.54 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 142996010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).