[1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate

C34H35N5O4 — CID 175566637

IUPAC[1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate
SMILESCC1(OC(N)=O)CCN(c2ccc(Nc3ncc(-c4cc5ccccc5o4)c(-c4cccc(C(C)(C)O)c4)n3)cc2)CC1
InChIInChI=1S/C34H35N5O4/c1-33(2,41)24-9-6-8-23(19-24)30-27(29-20-22-7-4-5-10-28(22)42-29)21-36-32(38-30)37-25-11-13-26(14-12-25)39-17-15-34(3,16-18-39)43-31(35)40/h4-14,19-21,41H,15-18H2,1-3H3,(H2,35,40)(H,36,37,38)
InChIKeyVWKVHHMRSYKARP-UHFFFAOYSA-N
MW577.69 g/mol
LogP6.98
Rot. Bonds7

About [1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate

[1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate (PubChem CID 175566637) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is [1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate
PubChem CID175566637
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Name[1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate
SMILESCC1(OC(N)=O)CCN(c2ccc(Nc3ncc(-c4cc5ccccc5o4)c(-c4cccc(C(C)(C)O)c4)n3)cc2)CC1
InChIInChI=1S/C34H35N5O4/c1-33(2,41)24-9-6-8-23(19-24)30-27(29-20-22-7-4-5-10-28(22)42-29)21-36-32(38-30)37-25-11-13-26(14-12-25)39-17-15-34(3,16-18-39)43-31(35)40/h4-14,19-21,41H,15-18H2,1-3H3,(H2,35,40)(H,36,37,38)
InChIKeyVWKVHHMRSYKARP-UHFFFAOYSA-N
XLogP6.98
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine
CID 169089919
2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol
CID 71208205
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 72725627
5-(2-anilino-4-morpholin-4-ylpyrimidin-5-yl)pyridine-3-carboxylic acid;ethane
CID 91285437
ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 145296677
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17091687
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 129046598

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate?
The IUPAC name of [1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate (CID 175566637) is [1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate.
What is the SMILES notation for [1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate?
The canonical SMILES for [1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate is CC1(OC(N)=O)CCN(c2ccc(Nc3ncc(-c4cc5ccccc5o4)c(-c4cccc(C(C)(C)O)c4)n3)cc2)CC1.
What is the InChIKey of [1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate?
The InChIKey is VWKVHHMRSYKARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-33(2,41)24-9-6-8-23(19-24)30-27(29-20-22-7-4-5-10-28(22)42-29)21-36-32(38-30)37-25-11-13-26(14-12-25)39-17-15-34(3,16-18-39)43-31(35)40/h4-14,19-21,41H,15-18H2,1-3H3,(H2,35,40)(H,36,37,38).
What are the key properties of [1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate?
[1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate has a molecular weight of 577.69 g/mol, XLogP of 6.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate is sourced from PubChem (CID 175566637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).