2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine

C29H34ClN8O6S2- — CID 136620237

IUPAC2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCN(CC)c1ccc(/N=C(\C(=O)Nc2cc(NS(=O)[O-])ccc2Cl)c2nc3[nH]ccc3c(=O)n2CCCNS(C)(=O)=O)c(C)c1
InChIInChI=1S/C29H35ClN8O6S2/c1-5-37(6-2)20-9-11-23(18(3)16-20)33-25(28(39)34-24-17-19(36-45(41)42)8-10-22(24)30)27-35-26-21(12-14-31-26)29(40)38(27)15-7-13-32-46(4,43)44/h8-12,14,16-17,31-32,36H,5-7,13,15H2,1-4H3,(H,34,39)(H,41,42)/p-1/b33-25-
InChIKeySJYPPPBLPHFZGD-IVQJCJPDSA-M
MW690.23 g/mol
LogP3.44
Rot. Bonds14

About 2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine

2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 136620237) has the molecular formula C29H34ClN8O6S2- and a molecular weight of 690.23 g/mol. Its IUPAC name is 2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID136620237
Molecular FormulaC29H34ClN8O6S2-
Molecular Weight690.23 g/mol
Exact Mass689.17
IUPAC Name2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCN(CC)c1ccc(/N=C(\C(=O)Nc2cc(NS(=O)[O-])ccc2Cl)c2nc3[nH]ccc3c(=O)n2CCCNS(C)(=O)=O)c(C)c1
InChIInChI=1S/C29H35ClN8O6S2/c1-5-37(6-2)20-9-11-23(18(3)16-20)33-25(28(39)34-24-17-19(36-45(41)42)8-10-22(24)30)27-35-26-21(12-14-31-26)29(40)38(27)15-7-13-32-46(4,43)44/h8-12,14,16-17,31-32,36H,5-7,13,15H2,1-4H3,(H,34,39)(H,41,42)/p-1/b33-25-
InChIKeySJYPPPBLPHFZGD-IVQJCJPDSA-M
XLogP3.44
TPSA193.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.23
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine (CID 136620237) is 2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine is CCN(CC)c1ccc(/N=C(\C(=O)Nc2cc(NS(=O)[O-])ccc2Cl)c2nc3[nH]ccc3c(=O)n2CCCNS(C)(=O)=O)c(C)c1.
What is the InChIKey of 2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SJYPPPBLPHFZGD-IVQJCJPDSA-M. The full InChI is InChI=1S/C29H35ClN8O6S2/c1-5-37(6-2)20-9-11-23(18(3)16-20)33-25(28(39)34-24-17-19(36-45(41)42)8-10-22(24)30)27-35-26-21(12-14-31-26)29(40)38(27)15-7-13-32-46(4,43)44/h8-12,14,16-17,31-32,36H,5-7,13,15H2,1-4H3,(H,34,39)(H,41,42)/p-1/b33-25-.
What are the key properties of 2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine?
2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 690.23 g/mol, XLogP of 3.44, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 136620237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).