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

C25H27N7O3 — CID 142996010

IUPACethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CC[C@H](OC)C4)nc3)cc2[nH]1
InChIInChI=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
InChIKeyFISJAAWBRCZGOP-IBGZPJMESA-N
MW473.54 g/mol
LogP3.87
Rot. Bonds7

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 Nameethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID142996010
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Nameethyl N-[6-[6-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CC[C@H](OC)C4)nc3)cc2[nH]1
InChIInChI=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
InChIKeyFISJAAWBRCZGOP-IBGZPJMESA-N
XLogP3.87
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).