5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide

C24H32ClN9OS — CID 91388935

IUPAC5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
SMILESCCc1nc(Nc2nc(NCc3cccs3)c(Cl)c(CC)c2C(=O)NC)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C24H32ClN9OS/c1-5-16-18(22(35)26-3)20(30-21(19(16)25)27-14-15-8-7-13-36-15)31-23-28-17(6-2)29-24(32-23)34-11-9-33(4)10-12-34/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,26,35)(H2,27,28,29,30,31,32)
InChIKeyDAXOFNPKXNDLDM-UHFFFAOYSA-N
MW530.10 g/mol
LogP3.57
Rot. Bonds9

About 5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide

5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide (PubChem CID 91388935) has the molecular formula C24H32ClN9OS and a molecular weight of 530.10 g/mol. Its IUPAC name is 5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
PubChem CID91388935
Molecular FormulaC24H32ClN9OS
Molecular Weight530.10 g/mol
Exact Mass529.21
IUPAC Name5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
SMILESCCc1nc(Nc2nc(NCc3cccs3)c(Cl)c(CC)c2C(=O)NC)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C24H32ClN9OS/c1-5-16-18(22(35)26-3)20(30-21(19(16)25)27-14-15-8-7-13-36-15)31-23-28-17(6-2)29-24(32-23)34-11-9-33(4)10-12-34/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,26,35)(H2,27,28,29,30,31,32)
InChIKeyDAXOFNPKXNDLDM-UHFFFAOYSA-N
XLogP3.57
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.10
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide (CID 91388935) is 5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide is CCc1nc(Nc2nc(NCc3cccs3)c(Cl)c(CC)c2C(=O)NC)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is DAXOFNPKXNDLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN9OS/c1-5-16-18(22(35)26-3)20(30-21(19(16)25)27-14-15-8-7-13-36-15)31-23-28-17(6-2)29-24(32-23)34-11-9-33(4)10-12-34/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,26,35)(H2,27,28,29,30,31,32).
What are the key properties of 5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide?
5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 530.10 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethyl-2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 91388935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).