3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile

C19H21BrN6 — CID 166631324

IUPAC3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile
SMILESCN(c1ncnc2[nH]c3cc(Br)ccc3c12)C1CCCN(CCC#N)C1
InChIInChI=1S/C19H21BrN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)
InChIKeyYVFZYZOTSJFTLS-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.69
Rot. Bonds4

About 3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile

3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile (PubChem CID 166631324) has the molecular formula C19H21BrN6 and a molecular weight of 413.32 g/mol. Its IUPAC name is 3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile
PubChem CID166631324
Molecular FormulaC19H21BrN6
Molecular Weight413.32 g/mol
Exact Mass412.10
IUPAC Name3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile
SMILESCN(c1ncnc2[nH]c3cc(Br)ccc3c12)C1CCCN(CCC#N)C1
InChIInChI=1S/C19H21BrN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)
InChIKeyYVFZYZOTSJFTLS-UHFFFAOYSA-N
XLogP3.69
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile (CID 166631324) is 3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile is CN(c1ncnc2[nH]c3cc(Br)ccc3c12)C1CCCN(CCC#N)C1.
What is the InChIKey of 3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile?
The InChIKey is YVFZYZOTSJFTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24).
What are the key properties of 3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile?
3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile has a molecular weight of 413.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 166631324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).