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

C25H29N5O2 — CID 118062185

IUPAC4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESO=C(NC1CC1)C1CCc2[nH]c3ncnc(Nc4ccccc4OC4CCCC4)c3c2C1
InChIInChI=1S/C25H29N5O2/c31-25(28-16-10-11-16)15-9-12-19-18(13-15)22-23(29-19)26-14-27-24(22)30-20-7-3-4-8-21(20)32-17-5-1-2-6-17/h3-4,7-8,14-17H,1-2,5-6,9-13H2,(H,28,31)(H2,26,27,29,30)
InChIKeyLMRJYXWONPROKQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.41
Rot. Bonds6

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

4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062185) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062185
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESO=C(NC1CC1)C1CCc2[nH]c3ncnc(Nc4ccccc4OC4CCCC4)c3c2C1
InChIInChI=1S/C25H29N5O2/c31-25(28-16-10-11-16)15-9-12-19-18(13-15)22-23(29-19)26-14-27-24(22)30-20-7-3-4-8-21(20)32-17-5-1-2-6-17/h3-4,7-8,14-17H,1-2,5-6,9-13H2,(H,28,31)(H2,26,27,29,30)
InChIKeyLMRJYXWONPROKQ-UHFFFAOYSA-N
XLogP4.41
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.41
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-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062185) is 4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is O=C(NC1CC1)C1CCc2[nH]c3ncnc(Nc4ccccc4OC4CCCC4)c3c2C1.
What is the InChIKey of 4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is LMRJYXWONPROKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c31-25(28-16-10-11-16)15-9-12-19-18(13-15)22-23(29-19)26-14-27-24(22)30-20-7-3-4-8-21(20)32-17-5-1-2-6-17/h3-4,7-8,14-17H,1-2,5-6,9-13H2,(H,28,31)(H2,26,27,29,30).
What are the key properties of 4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyloxyanilino)-N-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).