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

C28H30ClFN8O5S — CID 69115794

IUPACN-[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
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(CC(=O)Nc2c(N)n(CC3CCC3)c(=O)n(Cc3ccccc3F)c2=O)nc1
InChIInChI=1S/C28H30ClFN8O5S/c1-16-24(25(29)36(2)34-16)44(42,43)35-20-11-10-19(32-13-20)12-22(39)33-23-26(31)37(14-17-6-5-7-17)28(41)38(27(23)40)15-18-8-3-4-9-21(18)30/h3-4,8-11,13,17,35H,5-7,12,14-15,31H2,1-2H3,(H,33,39)
InChIKeyCGQWFZDFCQRPQL-UHFFFAOYSA-N
MW645.12 g/mol
LogP2.65
Rot. Bonds10

About 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

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 (PubChem CID 69115794) has the molecular formula C28H30ClFN8O5S and a molecular weight of 645.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID69115794
Molecular FormulaC28H30ClFN8O5S
Molecular Weight645.12 g/mol
Exact Mass644.17
IUPAC NameN-[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
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(CC(=O)Nc2c(N)n(CC3CCC3)c(=O)n(Cc3ccccc3F)c2=O)nc1
InChIInChI=1S/C28H30ClFN8O5S/c1-16-24(25(29)36(2)34-16)44(42,43)35-20-11-10-19(32-13-20)12-22(39)33-23-26(31)37(14-17-6-5-7-17)28(41)38(27(23)40)15-18-8-3-4-9-21(18)30/h3-4,8-11,13,17,35H,5-7,12,14-15,31H2,1-2H3,(H,33,39)
InChIKeyCGQWFZDFCQRPQL-UHFFFAOYSA-N
XLogP2.65
TPSA176.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.12
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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-(cyclopropylmethyl)-3-[(2-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2-[4-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]acetamide
CID 69115143
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-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-fluorophenyl]acetamide
CID 55895951
N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide
CID 10097705
5-chloro-1,3-dimethyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-4-sulfonamide
CID 25038245
1-[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]phenyl]-3-phenylurea
CID 55731026
5-chloro-N-[4-(diethylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 55730964
N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide
CID 46784016
5-chloro-N-[4-(diethylamino)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3507128
5-chloro-N-[4-(4-chlorophenoxy)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3854841
ethyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 74228946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(CC(=O)Nc2c(N)n(CC3CCC3)c(=O)n(Cc3ccccc3F)c2=O)nc1.
What is the InChIKey of 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?
The InChIKey is CGQWFZDFCQRPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN8O5S/c1-16-24(25(29)36(2)34-16)44(42,43)35-20-11-10-19(32-13-20)12-22(39)33-23-26(31)37(14-17-6-5-7-17)28(41)38(27(23)40)15-18-8-3-4-9-21(18)30/h3-4,8-11,13,17,35H,5-7,12,14-15,31H2,1-2H3,(H,33,39).
What are the key properties of 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?
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 has a molecular weight of 645.12 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69115794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).