[4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone

C27H34N6O2 — CID 118062525

IUPAC[4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCc3[nH]c4ncnc(Nc5ccccc5OC5CCCC5)c4c3C2)CC1
InChIInChI=1S/C27H34N6O2/c1-32-12-14-33(15-13-32)27(34)18-10-11-21-20(16-18)24-25(30-21)28-17-29-26(24)31-22-8-4-5-9-23(22)35-19-6-2-3-7-19/h4-5,8-9,17-19H,2-3,6-7,10-16H2,1H3,(H2,28,29,30,31)
InChIKeyVKXCSXLMABEJRO-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.90
Rot. Bonds5

About [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone

[4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118062525) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118062525
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name[4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCc3[nH]c4ncnc(Nc5ccccc5OC5CCCC5)c4c3C2)CC1
InChIInChI=1S/C27H34N6O2/c1-32-12-14-33(15-13-32)27(34)18-10-11-21-20(16-18)24-25(30-21)28-17-29-26(24)31-22-8-4-5-9-23(22)35-19-6-2-3-7-19/h4-5,8-9,17-19H,2-3,6-7,10-16H2,1H3,(H2,28,29,30,31)
InChIKeyVKXCSXLMABEJRO-UHFFFAOYSA-N
XLogP3.90
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062583
4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062185
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 160680338
(6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062484
(6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062385
4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 72549732
(6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062736
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 121414514
4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 90015656
(4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 58774509
N-(2-cyclopentyloxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 15985925

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 118062525) is [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCc3[nH]c4ncnc(Nc5ccccc5OC5CCCC5)c4c3C2)CC1.
What is the InChIKey of [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VKXCSXLMABEJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-32-12-14-33(15-13-32)27(34)18-10-11-21-20(16-18)24-25(30-21)28-17-29-26(24)31-22-8-4-5-9-23(22)35-19-6-2-3-7-19/h4-5,8-9,17-19H,2-3,6-7,10-16H2,1H3,(H2,28,29,30,31).
What are the key properties of [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 474.61 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118062525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).