1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol

C32H33N5O2 — CID 123710622

IUPAC1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol
SMILESCc1nc(NC(C)c2cccc(-c3ccc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C32H33N5O2/c1-20-19-39-30-9-7-25(16-28(20)30)29-17-31(36-22(3)35-29)34-21(2)23-5-4-6-24(15-23)26-8-10-32(33-18-26)37-13-11-27(38)12-14-37/h4-10,15-19,21,27,38H,11-14H2,1-3H3,(H,34,35,36)
InChIKeyRQYBBVMTPMDDNL-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.70
Rot. Bonds6

About 1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol

1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol (PubChem CID 123710622) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol
PubChem CID123710622
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol
SMILESCc1nc(NC(C)c2cccc(-c3ccc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C32H33N5O2/c1-20-19-39-30-9-7-25(16-28(20)30)29-17-31(36-22(3)35-29)34-21(2)23-5-4-6-24(15-23)26-8-10-32(33-18-26)37-13-11-27(38)12-14-37/h4-10,15-19,21,27,38H,11-14H2,1-3H3,(H,34,35,36)
InChIKeyRQYBBVMTPMDDNL-UHFFFAOYSA-N
XLogP6.70
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol (CID 123710622) is 1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol is Cc1nc(NC(C)c2cccc(-c3ccc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol?
The InChIKey is RQYBBVMTPMDDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-20-19-39-30-9-7-25(16-28(20)30)29-17-31(36-22(3)35-29)34-21(2)23-5-4-6-24(15-23)26-8-10-32(33-18-26)37-13-11-27(38)12-14-37/h4-10,15-19,21,27,38H,11-14H2,1-3H3,(H,34,35,36).
What are the key properties of 1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol?
1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol has a molecular weight of 519.65 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 123710622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).