N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide

C25H26ClN5O2 — CID 42429184

IUPACN-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC[C@@H]3Cc4cc(-c5cncnc5)cc(Cl)c4O3)cc2)CC1
InChIInChI=1S/C25H26ClN5O2/c1-30-6-8-31(9-7-30)21-4-2-17(3-5-21)25(32)29-15-22-11-19-10-18(12-23(26)24(19)33-22)20-13-27-16-28-14-20/h2-5,10,12-14,16,22H,6-9,11,15H2,1H3,(H,29,32)/t22-/m0/s1
InChIKeyXGXOOOYSLQQJMF-QFIPXVFZSA-N
MW463.97 g/mol
LogP3.28
Rot. Bonds5

About N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide

N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 42429184) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID42429184
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC NameN-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC[C@@H]3Cc4cc(-c5cncnc5)cc(Cl)c4O3)cc2)CC1
InChIInChI=1S/C25H26ClN5O2/c1-30-6-8-31(9-7-30)21-4-2-17(3-5-21)25(32)29-15-22-11-19-10-18(12-23(26)24(19)33-22)20-13-27-16-28-14-20/h2-5,10,12-14,16,22H,6-9,11,15H2,1H3,(H,29,32)/t22-/m0/s1
InChIKeyXGXOOOYSLQQJMF-QFIPXVFZSA-N
XLogP3.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide
CID 42339954
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
CID 42190161
N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
CID 45173766
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 42239703
N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylacetamide
CID 45190040
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 42236581
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-diphenylacetamide
CID 42318020
N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 45171388
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
CID 42468137
methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
CID 45189028
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 45209844
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 45170812

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide (CID 42429184) is N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)NC[C@@H]3Cc4cc(-c5cncnc5)cc(Cl)c4O3)cc2)CC1.
What is the InChIKey of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is XGXOOOYSLQQJMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-30-6-8-31(9-7-30)21-4-2-17(3-5-21)25(32)29-15-22-11-19-10-18(12-23(26)24(19)33-22)20-13-27-16-28-14-20/h2-5,10,12-14,16,22H,6-9,11,15H2,1H3,(H,29,32)/t22-/m0/s1.
What are the key properties of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 463.97 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 42429184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).