N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide

C21H25N5O4S — CID 136869355

IUPACN-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide
SMILESCN(Cc1ccc(CN2CCc3nc(-c4ccccn4)[nH]c(=O)c3CC2)o1)S(C)(=O)=O
InChIInChI=1S/C21H25N5O4S/c1-25(31(2,28)29)13-15-6-7-16(30-15)14-26-11-8-17-18(9-12-26)23-20(24-21(17)27)19-5-3-4-10-22-19/h3-7,10H,8-9,11-14H2,1-2H3,(H,23,24,27)
InChIKeyMGIXUMYWOWBUNN-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.42
Rot. Bonds6

About N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide

N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide (PubChem CID 136869355) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide
PubChem CID136869355
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide
SMILESCN(Cc1ccc(CN2CCc3nc(-c4ccccn4)[nH]c(=O)c3CC2)o1)S(C)(=O)=O
InChIInChI=1S/C21H25N5O4S/c1-25(31(2,28)29)13-15-6-7-16(30-15)14-26-11-8-17-18(9-12-26)23-20(24-21(17)27)19-5-3-4-10-22-19/h3-7,10H,8-9,11-14H2,1-2H3,(H,23,24,27)
InChIKeyMGIXUMYWOWBUNN-UHFFFAOYSA-N
XLogP1.42
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136681967
7-[(2,6-dimethylphenyl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864071
6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-pyridin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707347
7-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681056
6-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707310
6-[(3-methylimidazol-4-yl)methyl]-2-pyridin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707333
2-pyridin-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696261
7-[(3-fluoro-4-methylphenyl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865688
7-[(2-hydroxy-3-methylphenyl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864691
7-[(3-chloro-4-methylphenyl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865469
7-[(5-phenyl-2H-triazol-4-yl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681077
7-[(2,5-difluorophenyl)methyl]-2-pyridin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863851

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide (CID 136869355) is N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide is CN(Cc1ccc(CN2CCc3nc(-c4ccccn4)[nH]c(=O)c3CC2)o1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide?
The InChIKey is MGIXUMYWOWBUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-25(31(2,28)29)13-15-6-7-16(30-15)14-26-11-8-17-18(9-12-26)23-20(24-21(17)27)19-5-3-4-10-22-19/h3-7,10H,8-9,11-14H2,1-2H3,(H,23,24,27).
What are the key properties of N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide?
N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-[(4-oxo-2-pyridin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-7-yl)methyl]furan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 136869355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).