N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide

C27H28FN7O5S — CID 69115143

IUPACN-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc(CC(=O)Nc3c(N)n(CC4CC4)c(=O)n(Cc4ccccc4F)c3=O)cc2)c1
InChIInChI=1S/C27H28FN7O5S/c1-33-15-23(30-16-33)41(39,40)32-20-10-8-17(9-11-20)12-22(36)31-24-25(29)34(13-18-6-7-18)27(38)35(26(24)37)14-19-4-2-3-5-21(19)28/h2-5,8-11,15-16,18,32H,6-7,12-14,29H2,1H3,(H,31,36)
InChIKeyZQZOVNAOBOYRGC-UHFFFAOYSA-N
MW581.63 g/mol
LogP1.91
Rot. Bonds10

About N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide

N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide (PubChem CID 69115143) has the molecular formula C27H28FN7O5S and a molecular weight of 581.63 g/mol. Its IUPAC name is N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide
PubChem CID69115143
Molecular FormulaC27H28FN7O5S
Molecular Weight581.63 g/mol
Exact Mass581.19
IUPAC NameN-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc(CC(=O)Nc3c(N)n(CC4CC4)c(=O)n(Cc4ccccc4F)c3=O)cc2)c1
InChIInChI=1S/C27H28FN7O5S/c1-33-15-23(30-16-33)41(39,40)32-20-10-8-17(9-11-20)12-22(36)31-24-25(29)34(13-18-6-7-18)27(38)35(26(24)37)14-19-4-2-3-5-21(19)28/h2-5,8-11,15-16,18,32H,6-7,12-14,29H2,1H3,(H,31,36)
InChIKeyZQZOVNAOBOYRGC-UHFFFAOYSA-N
XLogP1.91
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylmethylamino]phenyl]acetamide
CID 69115473
N-[6-amino-1-(cyclobutylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-2-pyridinyl]acetamide
CID 69115794
5-chloro-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 10258200
N-(4-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 46897919
N-[4-(bromomethyl)phenyl]-1-methylimidazole-4-sulfonamide
CID 114296733
N-[1-butyl-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 69115285
1-methyl-N-(4-phenylphenyl)imidazole-4-sulfonamide
CID 46897915
4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide
CID 58739249
N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide
CID 46784016
N-[4-(2-aminoethoxy)phenyl]-1-methylimidazole-4-sulfonamide
CID 62375102
8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115099
5-chloro-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 141079812

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide?
The IUPAC name of N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide (CID 69115143) is N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide.
What is the SMILES notation for N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide?
The canonical SMILES for N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide is Cn1cnc(S(=O)(=O)Nc2ccc(CC(=O)Nc3c(N)n(CC4CC4)c(=O)n(Cc4ccccc4F)c3=O)cc2)c1.
What is the InChIKey of N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide?
The InChIKey is ZQZOVNAOBOYRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O5S/c1-33-15-23(30-16-33)41(39,40)32-20-10-8-17(9-11-20)12-22(36)31-24-25(29)34(13-18-6-7-18)27(38)35(26(24)37)14-19-4-2-3-5-21(19)28/h2-5,8-11,15-16,18,32H,6-7,12-14,29H2,1H3,(H,31,36).
What are the key properties of N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide?
N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide has a molecular weight of 581.63 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide is sourced from PubChem (CID 69115143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).