2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol

C18H23N7O — CID 86745493

IUPAC2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol
SMILESOc1ccc2nc(NC3CCN(CCNc4ncccn4)CC3)[nH]c2c1
InChIInChI=1S/C18H23N7O/c26-14-2-3-15-16(12-14)24-18(23-15)22-13-4-9-25(10-5-13)11-8-21-17-19-6-1-7-20-17/h1-3,6-7,12-13,26H,4-5,8-11H2,(H,19,20,21)(H2,22,23,24)
InChIKeyRAEFHCSZBFGQKX-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.05
Rot. Bonds6

About 2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol

2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol (PubChem CID 86745493) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol
PubChem CID86745493
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol
SMILESOc1ccc2nc(NC3CCN(CCNc4ncccn4)CC3)[nH]c2c1
InChIInChI=1S/C18H23N7O/c26-14-2-3-15-16(12-14)24-18(23-15)22-13-4-9-25(10-5-13)11-8-21-17-19-6-1-7-20-17/h1-3,6-7,12-13,26H,4-5,8-11H2,(H,19,20,21)(H2,22,23,24)
InChIKeyRAEFHCSZBFGQKX-UHFFFAOYSA-N
XLogP2.05
TPSA101.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol?
The IUPAC name of 2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol (CID 86745493) is 2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol is Oc1ccc2nc(NC3CCN(CCNc4ncccn4)CC3)[nH]c2c1.
What is the InChIKey of 2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol?
The InChIKey is RAEFHCSZBFGQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c26-14-2-3-15-16(12-14)24-18(23-15)22-13-4-9-25(10-5-13)11-8-21-17-19-6-1-7-20-17/h1-3,6-7,12-13,26H,4-5,8-11H2,(H,19,20,21)(H2,22,23,24).
What are the key properties of 2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol?
2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol has a molecular weight of 353.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]amino]-3H-benzimidazol-5-ol is sourced from PubChem (CID 86745493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).