2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide

C24H34N8O2S — CID 25255746

IUPAC2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
SMILESCCN1C(=O)N(C)c2cnc(Nc3sc(C4CCN(C)CC4)cc3C(N)=O)nc2N1C1CCCC1
InChIInChI=1S/C24H34N8O2S/c1-4-31-24(34)30(3)18-14-26-23(27-21(18)32(31)16-7-5-6-8-16)28-22-17(20(25)33)13-19(35-22)15-9-11-29(2)12-10-15/h13-16H,4-12H2,1-3H3,(H2,25,33)(H,26,27,28)
InChIKeyTUIBCMDASFBPTB-UHFFFAOYSA-N
MW498.66 g/mol
LogP3.75
Rot. Bonds6

About 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide

2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide (PubChem CID 25255746) has the molecular formula C24H34N8O2S and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
PubChem CID25255746
Molecular FormulaC24H34N8O2S
Molecular Weight498.66 g/mol
Exact Mass498.25
IUPAC Name2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
SMILESCCN1C(=O)N(C)c2cnc(Nc3sc(C4CCN(C)CC4)cc3C(N)=O)nc2N1C1CCCC1
InChIInChI=1S/C24H34N8O2S/c1-4-31-24(34)30(3)18-14-26-23(27-21(18)32(31)16-7-5-6-8-16)28-22-17(20(25)33)13-19(35-22)15-9-11-29(2)12-10-15/h13-16H,4-12H2,1-3H3,(H2,25,33)(H,26,27,28)
InChIKeyTUIBCMDASFBPTB-UHFFFAOYSA-N
XLogP3.75
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide with MolForge

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Related Compounds

1-cyclopentyl-2-ethyl-4-methyl-7-(4-morpholin-4-ylanilino)pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69187487
7-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 71103446
1-cyclopentyl-2-ethyl-4-methyl-7-[(2-methyl-1H-indol-5-yl)amino]pyrimido[5,4-e][1,2,4]triazin-3-one
CID 143652675
7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 69188280
3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile
CID 69164984
7-chloro-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 25241864
7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 69186796
1-cyclopentyl-2-ethyl-4-methyl-7-[4-(1,2,4-triazol-1-yl)anilino]pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69210361
4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 163432783
2-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
CID 171618457
2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 68683572
5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide
CID 68683294

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide?
The IUPAC name of 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide (CID 25255746) is 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide.
What is the SMILES notation for 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide?
The canonical SMILES for 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide is CCN1C(=O)N(C)c2cnc(Nc3sc(C4CCN(C)CC4)cc3C(N)=O)nc2N1C1CCCC1.
What is the InChIKey of 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide?
The InChIKey is TUIBCMDASFBPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O2S/c1-4-31-24(34)30(3)18-14-26-23(27-21(18)32(31)16-7-5-6-8-16)28-22-17(20(25)33)13-19(35-22)15-9-11-29(2)12-10-15/h13-16H,4-12H2,1-3H3,(H2,25,33)(H,26,27,28).
What are the key properties of 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide?
2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide has a molecular weight of 498.66 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide is sourced from PubChem (CID 25255746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).