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

C32H33N5O2 — CID 127035203

IUPAC1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol
SMILESCc1nc(N[C@@H](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)/t21-/m0/s1
InChIKeyRQYBBVMTPMDDNL-NRFANRHFSA-N
MW519.65 g/mol
LogP6.70
Rot. Bonds6

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

1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol (PubChem CID 127035203) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[5-[3-[(1S)-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-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol
PubChem CID127035203
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol
SMILESCc1nc(N[C@@H](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)/t21-/m0/s1
InChIKeyRQYBBVMTPMDDNL-NRFANRHFSA-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

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

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Related Compounds

3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11213310
(3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11271115
3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11431026
3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-4-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11190376
3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-3-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11487980
5-Benzofuran-2-yl-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 44423534
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzofuran-5-carboxamide
CID 46886478
4-[[4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-5-(2-methyl-4-pyridyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 164612800
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 70675488
N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
CID 70977052
6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
CID 70977633
N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70977662

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(1S)-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-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol (CID 127035203) is 1-[5-[3-[(1S)-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-[(1S)-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-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol is Cc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 1-[5-[3-[(1S)-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-NRFANRHFSA-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)/t21-/m0/s1.
What are the key properties of 1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol?
1-[5-[3-[(1S)-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-[(1S)-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 127035203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).