2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one

C26H29N7O — CID 155313075

IUPAC2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one
SMILESCCN1CCN(c2ccc(Nc3ncc4c(n3)N3c5ccccc5CC3C(=O)N4C)cc2)CC1
InChIInChI=1S/C26H29N7O/c1-3-31-12-14-32(15-13-31)20-10-8-19(9-11-20)28-26-27-17-23-24(29-26)33-21-7-5-4-6-18(21)16-22(33)25(34)30(23)2/h4-11,17,22H,3,12-16H2,1-2H3,(H,27,28,29)
InChIKeyNYVKNQANWJACRG-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.40
Rot. Bonds4

About 2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one

2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one (PubChem CID 155313075) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one
PubChem CID155313075
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one
SMILESCCN1CCN(c2ccc(Nc3ncc4c(n3)N3c5ccccc5CC3C(=O)N4C)cc2)CC1
InChIInChI=1S/C26H29N7O/c1-3-31-12-14-32(15-13-31)20-10-8-19(9-11-20)28-26-27-17-23-24(29-26)33-21-7-5-4-6-18(21)16-22(33)25(34)30(23)2/h4-11,17,22H,3,12-16H2,1-2H3,(H,27,28,29)
InChIKeyNYVKNQANWJACRG-UHFFFAOYSA-N
XLogP3.40
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.40
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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Related Compounds

(6aR)-5-methyl-2-(4-morpholin-4-ylanilino)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 118687440
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylindolo[2,1-h]pteridin-6-one;5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6a,7-dihydroindolo[2,1-h]pteridin-6-one;4-[(5-methyl-6-oxo-6a,7-dihydroindolo[2,1-h]pteridin-2-yl)amino]benzenesulfonamide
CID 165104526
1-cyclopentyl-2-ethyl-4-methyl-7-(4-morpholin-4-ylanilino)pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69187487
5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684153
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
5-methyl-2-(4-morpholin-4-ylanilino)-8-propyl-7H-pteridin-6-one
CID 129212841
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
N-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one
CID 46843695
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine
CID 123335664
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one?
The IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one (CID 155313075) is 2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one.
What is the SMILES notation for 2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one?
The canonical SMILES for 2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one is CCN1CCN(c2ccc(Nc3ncc4c(n3)N3c5ccccc5CC3C(=O)N4C)cc2)CC1.
What is the InChIKey of 2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one?
The InChIKey is NYVKNQANWJACRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-3-31-12-14-32(15-13-31)20-10-8-19(9-11-20)28-26-27-17-23-24(29-26)33-21-7-5-4-6-18(21)16-22(33)25(34)30(23)2/h4-11,17,22H,3,12-16H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one?
2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one has a molecular weight of 455.57 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methyl-6a,7-dihydroindolo[2,1-h]pteridin-6-one is sourced from PubChem (CID 155313075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).