9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile

C25H26N8 — CID 58299669

IUPAC9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile
SMILESN#Cc1ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2c1
InChIInChI=1S/C25H26N8/c26-14-17-5-7-20-21-16-29-25(31-24(21)33(22(20)13-17)18-3-1-2-4-18)30-23-8-6-19(15-28-23)32-11-9-27-10-12-32/h5-8,13,15-16,18,27H,1-4,9-12H2,(H,28,29,30,31)
InChIKeyMYNSISSWZNWEKP-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.12
Rot. Bonds4

About 9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile

9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile (PubChem CID 58299669) has the molecular formula C25H26N8 and a molecular weight of 438.54 g/mol. Its IUPAC name is 9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile.

Molecular Properties

Compound Name9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile
PubChem CID58299669
Molecular FormulaC25H26N8
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile
SMILESN#Cc1ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2c1
InChIInChI=1S/C25H26N8/c26-14-17-5-7-20-21-16-29-25(31-24(21)33(22(20)13-17)18-3-1-2-4-18)30-23-8-6-19(15-28-23)32-11-9-27-10-12-32/h5-8,13,15-16,18,27H,1-4,9-12H2,(H,28,29,30,31)
InChIKeyMYNSISSWZNWEKP-UHFFFAOYSA-N
XLogP4.12
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile?
The IUPAC name of 9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile (CID 58299669) is 9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile.
What is the SMILES notation for 9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile?
The canonical SMILES for 9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile is N#Cc1ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2c1.
What is the InChIKey of 9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile?
The InChIKey is MYNSISSWZNWEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8/c26-14-17-5-7-20-21-16-29-25(31-24(21)33(22(20)13-17)18-3-1-2-4-18)30-23-8-6-19(15-28-23)32-11-9-27-10-12-32/h5-8,13,15-16,18,27H,1-4,9-12H2,(H,28,29,30,31).
What are the key properties of 9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile?
9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile has a molecular weight of 438.54 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimido[4,5-b]indole-7-carbonitrile is sourced from PubChem (CID 58299669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).