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

C32H34N6O2 — CID 127024794

IUPAC[1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(CO)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C32H34N6O2/c1-20-19-40-30-8-7-26(14-28(20)30)29-15-31(37-22(3)36-29)35-21(2)24-5-4-6-25(13-24)27-16-33-32(34-17-27)38-11-9-23(18-39)10-12-38/h4-8,13-17,19,21,23,39H,9-12,18H2,1-3H3,(H,35,36,37)/t21-/m0/s1
InChIKeyYCHFYNWKXLMTAY-NRFANRHFSA-N
MW534.66 g/mol
LogP6.35
Rot. Bonds7

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

[1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol (PubChem CID 127024794) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 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]pyrimidin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol
PubChem CID127024794
Molecular FormulaC32H34N6O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Name[1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(CO)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C32H34N6O2/c1-20-19-40-30-8-7-26(14-28(20)30)29-15-31(37-22(3)36-29)35-21(2)24-5-4-6-25(13-24)27-16-33-32(34-17-27)38-11-9-23(18-39)10-12-38/h4-8,13-17,19,21,23,39H,9-12,18H2,1-3H3,(H,35,36,37)/t21-/m0/s1
InChIKeyYCHFYNWKXLMTAY-NRFANRHFSA-N
XLogP6.35
TPSA100.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol 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
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886117
(S)-4-((N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamido)methyl)piperidine-1-carboxamide
CID 46886134
N-(2-(4-hydroxycyclohexylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886192
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzofuran-5-carboxamide
CID 46886478
(S)-N-(4-hydroxybutyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886168
4-(1-benzofuran-2-yl)-5-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 134135874

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]pyrimidin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol (CID 127024794) is [1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol.
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]pyrimidin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCC(CO)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]pyrimidin-2-yl]piperidin-4-yl]methanol?
The InChIKey is YCHFYNWKXLMTAY-NRFANRHFSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-20-19-40-30-8-7-26(14-28(20)30)29-15-31(37-22(3)36-29)35-21(2)24-5-4-6-25(13-24)27-16-33-32(34-17-27)38-11-9-23(18-39)10-12-38/h4-8,13-17,19,21,23,39H,9-12,18H2,1-3H3,(H,35,36,37)/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]pyrimidin-2-yl]piperidin-4-yl]methanol?
[1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol has a molecular weight of 534.66 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]pyrimidin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 127024794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).