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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Related Compounds

3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
CID 146014951
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 24890272
4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072368
7-[5-methoxy-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylquinoxalin-2-amine
CID 166631575
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-methoxy-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166627280
4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86269407
US9725449, Example 255
CID 122686537
US10894784, Example 64.01.03
CID 129245230
US10894784, Example 108.02
CID 129245269
US10894784, Example 110.03
CID 129245316
US10894784, Example 07.02
CID 129245412

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).