3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile

C22H26N6O — CID 19090007

IUPAC3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESCOc1cncnc1N1CCN(CCCc2c[nH]c3ccc(C#N)cc23)CC1C
InChIInChI=1S/C22H26N6O/c1-16-14-27(8-9-28(16)22-21(29-2)13-24-15-26-22)7-3-4-18-12-25-20-6-5-17(11-23)10-19(18)20/h5-6,10,12-13,15-16,25H,3-4,7-9,14H2,1-2H3
InChIKeyYKGUYPXBWCMILK-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.98
Rot. Bonds6

About 3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile

3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile (PubChem CID 19090007) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile
PubChem CID19090007
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESCOc1cncnc1N1CCN(CCCc2c[nH]c3ccc(C#N)cc23)CC1C
InChIInChI=1S/C22H26N6O/c1-16-14-27(8-9-28(16)22-21(29-2)13-24-15-26-22)7-3-4-18-12-25-20-6-5-17(11-23)10-19(18)20/h5-6,10,12-13,15-16,25H,3-4,7-9,14H2,1-2H3
InChIKeyYKGUYPXBWCMILK-UHFFFAOYSA-N
XLogP2.98
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile (CID 19090007) is 3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile is COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(C#N)cc23)CC1C.
What is the InChIKey of 3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The InChIKey is YKGUYPXBWCMILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-16-14-27(8-9-28(16)22-21(29-2)13-24-15-26-22)7-3-4-18-12-25-20-6-5-17(11-23)10-19(18)20/h5-6,10,12-13,15-16,25H,3-4,7-9,14H2,1-2H3.
What are the key properties of 3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile has a molecular weight of 390.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 19090007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).