7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one

C23H30ClN7O2 — CID 69188280

IUPAC7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
SMILESCCN1C(=O)N(C)c2cnc(Nc3ccc(N4CCOCC4)c(Cl)c3)nc2N1C1CCCC1
InChIInChI=1S/C23H30ClN7O2/c1-3-30-23(32)28(2)20-15-25-22(27-21(20)31(30)17-6-4-5-7-17)26-16-8-9-19(18(24)14-16)29-10-12-33-13-11-29/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,25,26,27)
InChIKeyKJYNOBDWOGGJAL-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.27
Rot. Bonds5

About 7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one

7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one (PubChem CID 69188280) has the molecular formula C23H30ClN7O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one.

Molecular Properties

Compound Name7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
PubChem CID69188280
Molecular FormulaC23H30ClN7O2
Molecular Weight471.99 g/mol
Exact Mass471.21
IUPAC Name7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
SMILESCCN1C(=O)N(C)c2cnc(Nc3ccc(N4CCOCC4)c(Cl)c3)nc2N1C1CCCC1
InChIInChI=1S/C23H30ClN7O2/c1-3-30-23(32)28(2)20-15-25-22(27-21(20)31(30)17-6-4-5-7-17)26-16-8-9-19(18(24)14-16)29-10-12-33-13-11-29/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,25,26,27)
InChIKeyKJYNOBDWOGGJAL-UHFFFAOYSA-N
XLogP4.27
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

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
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
3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile
CID 69164984
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
7-chloro-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 25241864
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
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
(6aR)-5-methyl-2-(4-morpholin-4-ylanilino)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 118687440
2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 10281305
2-(3-chloro-4-morpholin-4-ylanilino)-5-methyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 10223508
5-methyl-2-(4-morpholin-4-ylanilino)-8-propyl-7H-pteridin-6-one
CID 129212841

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one?
The IUPAC name of 7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one (CID 69188280) is 7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one.
What is the SMILES notation for 7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one?
The canonical SMILES for 7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one is CCN1C(=O)N(C)c2cnc(Nc3ccc(N4CCOCC4)c(Cl)c3)nc2N1C1CCCC1.
What is the InChIKey of 7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one?
The InChIKey is KJYNOBDWOGGJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O2/c1-3-30-23(32)28(2)20-15-25-22(27-21(20)31(30)17-6-4-5-7-17)26-16-8-9-19(18(24)14-16)29-10-12-33-13-11-29/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,25,26,27).
What are the key properties of 7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one?
7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one has a molecular weight of 471.99 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one is sourced from PubChem (CID 69188280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).