N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C25H28N4O4S — CID 46886190

IUPACN-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CCCS(C)(=O)=O)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C25H28N4O4S/c1-18(19-7-4-3-5-8-19)27-25-26-13-11-23(28-25)29(14-6-16-34(2,31)32)24(30)21-9-10-22-20(17-21)12-15-33-22/h3-5,7-11,13,17-18H,6,12,14-16H2,1-2H3,(H,26,27,28)/t18-/m0/s1
InChIKeyQKFRJHFFQVKDPF-SFHVURJKSA-N
MW480.59 g/mol
LogP3.67
Rot. Bonds9

About N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886190) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886190
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CCCS(C)(=O)=O)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C25H28N4O4S/c1-18(19-7-4-3-5-8-19)27-25-26-13-11-23(28-25)29(14-6-16-34(2,31)32)24(30)21-9-10-22-20(17-21)12-15-33-22/h3-5,7-11,13,17-18H,6,12,14-16H2,1-2H3,(H,26,27,28)/t18-/m0/s1
InChIKeyQKFRJHFFQVKDPF-SFHVURJKSA-N
XLogP3.67
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 11293575
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401
(S)-N-(4-aminobutyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866402
(S)-N-isobutyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886114
(S)-N-(cyclopropylmethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886115
(S)-N-(2-methoxyethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886116
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886117
(S)-4-((N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamido)methyl)piperidine-1-carboxamide
CID 46886134
N-(2-(4-hydroxycyclohexylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886192
N-(2-(4-aminocyclohexylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886193
N-(2-(cyclopropylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886220
N-(4-aminobutyl)-N-(2-(isopropylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886246

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886190) is N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is C[C@H](Nc1nccc(N(CCCS(C)(=O)=O)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1.
What is the InChIKey of N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is QKFRJHFFQVKDPF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-18(19-7-4-3-5-8-19)27-25-26-13-11-23(28-25)29(14-6-16-34(2,31)32)24(30)21-9-10-22-20(17-21)12-15-33-22/h3-5,7-11,13,17-18H,6,12,14-16H2,1-2H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).