6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine

C27H33N9O — CID 129261278

IUPAC6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCOc1c(-c2ccc3nc(Nc4cc(C(C)N5CCNCC5)ccn4)[nH]c3c2)ncnc1N1CCCC1
InChIInChI=1S/C27H33N9O/c1-18(35-13-9-28-10-14-35)19-7-8-29-23(16-19)34-27-32-21-6-5-20(15-22(21)33-27)24-25(37-2)26(31-17-30-24)36-11-3-4-12-36/h5-8,15-18,28H,3-4,9-14H2,1-2H3,(H2,29,32,33,34)
InChIKeyWICDRPOSJHDWFP-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.73
Rot. Bonds7

About 6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine

6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 129261278) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
PubChem CID129261278
Molecular FormulaC27H33N9O
Molecular Weight499.62 g/mol
Exact Mass499.28
IUPAC Name6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCOc1c(-c2ccc3nc(Nc4cc(C(C)N5CCNCC5)ccn4)[nH]c3c2)ncnc1N1CCCC1
InChIInChI=1S/C27H33N9O/c1-18(35-13-9-28-10-14-35)19-7-8-29-23(16-19)34-27-32-21-6-5-20(15-22(21)33-27)24-25(37-2)26(31-17-30-24)36-11-3-4-12-36/h5-8,15-18,28H,3-4,9-14H2,1-2H3,(H2,29,32,33,34)
InChIKeyWICDRPOSJHDWFP-UHFFFAOYSA-N
XLogP3.73
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine (CID 129261278) is 6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine is COc1c(-c2ccc3nc(Nc4cc(C(C)N5CCNCC5)ccn4)[nH]c3c2)ncnc1N1CCCC1.
What is the InChIKey of 6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
The InChIKey is WICDRPOSJHDWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O/c1-18(35-13-9-28-10-14-35)19-7-8-29-23(16-19)34-27-32-21-6-5-20(15-22(21)33-27)24-25(37-2)26(31-17-30-24)36-11-3-4-12-36/h5-8,15-18,28H,3-4,9-14H2,1-2H3,(H2,29,32,33,34).
What are the key properties of 6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine?
6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 499.62 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-N-[4-(1-piperazin-1-ylethyl)-2-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 129261278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).