2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide

C28H31ClN7O+ — CID 117071798

IUPAC2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)n1C
InChIInChI=1S/C28H30ClN7O/c1-18-4-5-19(29)16-22(18)26-23(27(30)37)17-25(35(26)3)24-10-11-31-28(33-24)32-20-6-8-21(9-7-20)36-14-12-34(2)13-15-36/h4-11,16-17H,12-15H2,1-3H3,(H2,30,37)(H,31,32,33)/p+1
InChIKeyGTPKZTQLTICGMS-UHFFFAOYSA-O
MW517.06 g/mol
LogP3.29
Rot. Bonds6

About 2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide

2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide (PubChem CID 117071798) has the molecular formula C28H31ClN7O+ and a molecular weight of 517.06 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide
PubChem CID117071798
Molecular FormulaC28H31ClN7O+
Molecular Weight517.06 g/mol
Exact Mass516.23
IUPAC Name2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)n1C
InChIInChI=1S/C28H30ClN7O/c1-18-4-5-19(29)16-22(18)26-23(27(30)37)17-25(35(26)3)24-10-11-31-28(33-24)32-20-6-8-21(9-7-20)36-14-12-34(2)13-15-36/h4-11,16-17H,12-15H2,1-3H3,(H2,30,37)(H,31,32,33)/p+1
InChIKeyGTPKZTQLTICGMS-UHFFFAOYSA-O
XLogP3.29
TPSA93.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide (CID 117071798) is 2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)n1C.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The InChIKey is GTPKZTQLTICGMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30ClN7O/c1-18-4-5-19(29)16-22(18)26-23(27(30)37)17-25(35(26)3)24-10-11-31-28(33-24)32-20-6-8-21(9-7-20)36-14-12-34(2)13-15-36/h4-11,16-17H,12-15H2,1-3H3,(H2,30,37)(H,31,32,33)/p+1.
What are the key properties of 2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide?
2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 517.06 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 117071798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).