N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

C27H30N6O2 — CID 59636774

IUPACN-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccnc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)n1
InChIInChI=1S/C27H30N6O2/c1-20-8-12-29-25(31-20)9-13-30-27(34)24-19-21-5-4-7-23(26(21)35-24)33-17-15-32(16-18-33)14-10-22-6-2-3-11-28-22/h2-8,11-12,19H,9-10,13-18H2,1H3,(H,30,34)
InChIKeyTYRJMRWNDANHBQ-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.26
Rot. Bonds8

About N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636774) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636774
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC NameN-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccnc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)n1
InChIInChI=1S/C27H30N6O2/c1-20-8-12-29-25(31-20)9-13-30-27(34)24-19-21-5-4-7-23(26(21)35-24)33-17-15-32(16-18-33)14-10-22-6-2-3-11-28-22/h2-8,11-12,19H,9-10,13-18H2,1H3,(H,30,34)
InChIKeyTYRJMRWNDANHBQ-UHFFFAOYSA-N
XLogP3.26
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrimidine-4-carboxamide, 26
CID 11220580
Pyrimidine-4-carboxamide, 109
CID 11324754
N,N-dimethyl-7-(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)benzofuran-2-carboxamide
CID 49848635
Pyrimidine-4-carboxamide, 91
CID 44520971
Pyrimidine-4-carboxamide, 93
CID 44520972
Pyrimidine-4-carboxamide, 92
CID 44520973
Pyrimidine-4-carboxamide, 94
CID 44520974
Pyrimidine-4-carboxamide, 28
CID 44520987
Pyrimidine-4-carboxamide, 103
CID 11290634
Pyrimidine-4-carboxamide, 102
CID 11404060
Pyrimidine-4-carboxamide, 110
CID 11416448
[4-[[4-[4-(1-Benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
CID 122184994

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636774) is N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is Cc1ccnc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)n1.
What is the InChIKey of N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is TYRJMRWNDANHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-20-8-12-29-25(31-20)9-13-30-27(34)24-19-21-5-4-7-23(26(21)35-24)33-17-15-32(16-18-33)14-10-22-6-2-3-11-28-22/h2-8,11-12,19H,9-10,13-18H2,1H3,(H,30,34).
What are the key properties of N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpyrimidin-2-yl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).