4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C23H27N5O2 — CID 118062583

IUPAC4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCNC(=O)C1CCc2[nH]c3ncnc(Nc4ccccc4OC4CCCC4)c3c2C1
InChIInChI=1S/C23H27N5O2/c1-24-23(29)14-10-11-17-16(12-14)20-21(27-17)25-13-26-22(20)28-18-8-4-5-9-19(18)30-15-6-2-3-7-15/h4-5,8-9,13-15H,2-3,6-7,10-12H2,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyKDSIJIZZUAKGHI-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.87
Rot. Bonds5

About 4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062583) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062583
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCNC(=O)C1CCc2[nH]c3ncnc(Nc4ccccc4OC4CCCC4)c3c2C1
InChIInChI=1S/C23H27N5O2/c1-24-23(29)14-10-11-17-16(12-14)20-21(27-17)25-13-26-22(20)28-18-8-4-5-9-19(18)30-15-6-2-3-7-15/h4-5,8-9,13-15H,2-3,6-7,10-12H2,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyKDSIJIZZUAKGHI-UHFFFAOYSA-N
XLogP3.87
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062583) is 4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CNC(=O)C1CCc2[nH]c3ncnc(Nc4ccccc4OC4CCCC4)c3c2C1.
What is the InChIKey of 4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is KDSIJIZZUAKGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-24-23(29)14-10-11-17-16(12-14)20-21(27-17)25-13-26-22(20)28-18-8-4-5-9-19(18)30-15-6-2-3-7-15/h4-5,8-9,13-15H,2-3,6-7,10-12H2,1H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of 4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyloxyanilino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).