N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide

C38H44N8O4 — CID 155146959

IUPACN-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide
SMILESCOc1cc(N2CCN(C3CCCC3)CC2)c(NC(=O)C2CC2)cc1Nc1nccc(-c2[nH]c(CCCO)nc2-c2ccc3ccoc3c2)n1
InChIInChI=1S/C38H44N8O4/c1-49-33-23-31(46-17-15-45(16-18-46)27-5-2-3-6-27)29(40-37(48)25-9-10-25)22-30(33)42-38-39-14-12-28(41-38)36-35(43-34(44-36)7-4-19-47)26-11-8-24-13-20-50-32(24)21-26/h8,11-14,20-23,25,27,47H,2-7,9-10,15-19H2,1H3,(H,40,48)(H,43,44)(H,39,41,42)
InChIKeyUPUNXPXPZPOQPI-UHFFFAOYSA-N
MW676.82 g/mol
LogP6.37
Rot. Bonds12

About N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide

N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide (PubChem CID 155146959) has the molecular formula C38H44N8O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide
PubChem CID155146959
Molecular FormulaC38H44N8O4
Molecular Weight676.82 g/mol
Exact Mass676.35
IUPAC NameN-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide
SMILESCOc1cc(N2CCN(C3CCCC3)CC2)c(NC(=O)C2CC2)cc1Nc1nccc(-c2[nH]c(CCCO)nc2-c2ccc3ccoc3c2)n1
InChIInChI=1S/C38H44N8O4/c1-49-33-23-31(46-17-15-45(16-18-46)27-5-2-3-6-27)29(40-37(48)25-9-10-25)22-30(33)42-38-39-14-12-28(41-38)36-35(43-34(44-36)7-4-19-47)26-11-8-24-13-20-50-32(24)21-26/h8,11-14,20-23,25,27,47H,2-7,9-10,15-19H2,1H3,(H,40,48)(H,43,44)(H,39,41,42)
InChIKeyUPUNXPXPZPOQPI-UHFFFAOYSA-N
XLogP6.37
TPSA144.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
CID 155146918
N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 155152325
2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155147075
N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 154632982
N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 155146939
N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 155152322
3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol
CID 154633188
N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 154633010
[2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 54472044
N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
CID 146498470
N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 146498184
[3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
CID 159682411

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide (CID 155146959) is N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide is COc1cc(N2CCN(C3CCCC3)CC2)c(NC(=O)C2CC2)cc1Nc1nccc(-c2[nH]c(CCCO)nc2-c2ccc3ccoc3c2)n1.
What is the InChIKey of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide?
The InChIKey is UPUNXPXPZPOQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N8O4/c1-49-33-23-31(46-17-15-45(16-18-46)27-5-2-3-6-27)29(40-37(48)25-9-10-25)22-30(33)42-38-39-14-12-28(41-38)36-35(43-34(44-36)7-4-19-47)26-11-8-24-13-20-50-32(24)21-26/h8,11-14,20-23,25,27,47H,2-7,9-10,15-19H2,1H3,(H,40,48)(H,43,44)(H,39,41,42).
What are the key properties of N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide?
N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide has a molecular weight of 676.82 g/mol, XLogP of 6.37, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 155146959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).