N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide

C20H17ClN4O2 — CID 42339954

IUPACN-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cn1
InChIInChI=1S/C20H17ClN4O2/c1-12-2-3-13(9-24-12)20(26)25-10-17-5-15-4-14(6-18(21)19(15)27-17)16-7-22-11-23-8-16/h2-4,6-9,11,17H,5,10H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyACZGZZQCLWOIDX-KRWDZBQOSA-N
MW380.84 g/mol
LogP3.23
Rot. Bonds4

About N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide

N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide (PubChem CID 42339954) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide
PubChem CID42339954
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC NameN-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cn1
InChIInChI=1S/C20H17ClN4O2/c1-12-2-3-13(9-24-12)20(26)25-10-17-5-15-4-14(6-18(21)19(15)27-17)16-7-22-11-23-8-16/h2-4,6-9,11,17H,5,10H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyACZGZZQCLWOIDX-KRWDZBQOSA-N
XLogP3.23
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
CID 42190161
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 42429184
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-(4-methylphenoxy)acetamide
CID 45171388
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 42236581
N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
CID 45173766
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-cyclopentylacetamide
CID 45190040
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
CID 42468137
3-(3-methylphenyl)-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42246342
methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
CID 45189028
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]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide (CID 42339954) is N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cn1.
What is the InChIKey of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide?
The InChIKey is ACZGZZQCLWOIDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-12-2-3-13(9-24-12)20(26)25-10-17-5-15-4-14(6-18(21)19(15)27-17)16-7-22-11-23-8-16/h2-4,6-9,11,17H,5,10H2,1H3,(H,25,26)/t17-/m0/s1.
What are the key properties of N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide?
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide has a molecular weight of 380.84 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 42339954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).