4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

C23H22N8 — CID 90114330

IUPAC4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-c2cc3c(N4CCN(c5nc6ccccc6[nH]5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C23H22N8/c1-15-6-7-16(13-24-15)20-12-17-21(27-20)25-14-26-22(17)30-8-10-31(11-9-30)23-28-18-4-2-3-5-19(18)29-23/h2-7,12-14H,8-11H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyJECANMLWCZKICC-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.53
Rot. Bonds3

About 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 90114330) has the molecular formula C23H22N8 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID90114330
Molecular FormulaC23H22N8
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-c2cc3c(N4CCN(c5nc6ccccc6[nH]5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C23H22N8/c1-15-6-7-16(13-24-15)20-12-17-21(27-20)25-14-26-22(17)30-8-10-31(11-9-30)23-28-18-4-2-3-5-19(18)29-23/h2-7,12-14H,8-11H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyJECANMLWCZKICC-UHFFFAOYSA-N
XLogP3.53
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 90114330) is 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is Cc1ccc(-c2cc3c(N4CCN(c5nc6ccccc6[nH]5)CC4)ncnc3[nH]2)cn1.
What is the InChIKey of 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is JECANMLWCZKICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8/c1-15-6-7-16(13-24-15)20-12-17-21(27-20)25-14-26-22(17)30-8-10-31(11-9-30)23-28-18-4-2-3-5-19(18)29-23/h2-7,12-14H,8-11H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 410.49 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 90114330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).