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

C29H31ClFN7O5S — CID 69115473

IUPACN-[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
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)CNc1ccc(CC(=O)Nc2c(N)n(CC3CC3)c(=O)n(Cc3ccccc3F)c2=O)cc1
InChIInChI=1S/C29H31ClFN7O5S/c1-17-25(26(30)36(2)35-17)44(42,43)16-33-21-11-9-18(10-12-21)13-23(39)34-24-27(32)37(14-19-7-8-19)29(41)38(28(24)40)15-20-5-3-4-6-22(20)31/h3-6,9-12,19,33H,7-8,13-16,32H2,1-2H3,(H,34,39)
InChIKeyWTXDMGVVIZIDIA-UHFFFAOYSA-N
MW644.13 g/mol
LogP2.91
Rot. Bonds11

About 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

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 (PubChem CID 69115473) has the molecular formula C29H31ClFN7O5S and a molecular weight of 644.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID69115473
Molecular FormulaC29H31ClFN7O5S
Molecular Weight644.13 g/mol
Exact Mass643.18
IUPAC NameN-[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
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)CNc1ccc(CC(=O)Nc2c(N)n(CC3CC3)c(=O)n(Cc3ccccc3F)c2=O)cc1
InChIInChI=1S/C29H31ClFN7O5S/c1-17-25(26(30)36(2)35-17)44(42,43)16-33-21-11-9-18(10-12-21)13-23(39)34-24-27(32)37(14-19-7-8-19)29(41)38(28(24)40)15-20-5-3-4-6-22(20)31/h3-6,9-12,19,33H,7-8,13-16,32H2,1-2H3,(H,34,39)
InChIKeyWTXDMGVVIZIDIA-UHFFFAOYSA-N
XLogP2.91
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.13
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide
CID 46784016
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
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
8-[(3-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione
CID 69115150
6-amino-3-[(2-fluorophenyl)methyl]-1-propyl-5-(2,2,2-trifluoroacetyl)pyrimidine-2,4-dione
CID 2418817
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide
CID 10076306
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 10482774
4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
CID 10074423

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-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylmethylamino]phenyl]acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C)c(Cl)c1S(=O)(=O)CNc1ccc(CC(=O)Nc2c(N)n(CC3CC3)c(=O)n(Cc3ccccc3F)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is WTXDMGVVIZIDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN7O5S/c1-17-25(26(30)36(2)35-17)44(42,43)16-33-21-11-9-18(10-12-21)13-23(39)34-24-27(32)37(14-19-7-8-19)29(41)38(28(24)40)15-20-5-3-4-6-22(20)31/h3-6,9-12,19,33H,7-8,13-16,32H2,1-2H3,(H,34,39).
What are the key properties of 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?
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 has a molecular weight of 644.13 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylmethylamino]phenyl]acetamide is sourced from PubChem (CID 69115473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).