5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

C25H30N8 — CID 56646628

IUPAC5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCN(C)CCN(C)c1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIInChI=1S/C25H30N8/c1-31(2)14-15-32(3)24-9-7-21(18-28-24)29-25-27-11-10-22(30-25)19-6-8-23(20(16-19)17-26)33-12-4-5-13-33/h6-11,16,18H,4-5,12-15H2,1-3H3,(H,27,29,30)
InChIKeyBTUANDGZVRMZJE-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.75
Rot. Bonds8

About 5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 56646628) has the molecular formula C25H30N8 and a molecular weight of 442.57 g/mol. Its IUPAC name is 5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID56646628
Molecular FormulaC25H30N8
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCN(C)CCN(C)c1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIInChI=1S/C25H30N8/c1-31(2)14-15-32(3)24-9-7-21(18-28-24)29-25-27-11-10-22(30-25)19-6-8-23(20(16-19)17-26)33-12-4-5-13-33/h6-11,16,18H,4-5,12-15H2,1-3H3,(H,27,29,30)
InChIKeyBTUANDGZVRMZJE-UHFFFAOYSA-N
XLogP3.75
TPSA84.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 56646628) is 5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is CN(C)CCN(C)c1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1.
What is the InChIKey of 5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is BTUANDGZVRMZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8/c1-31(2)14-15-32(3)24-9-7-21(18-28-24)29-25-27-11-10-22(30-25)19-6-8-23(20(16-19)17-26)33-12-4-5-13-33/h6-11,16,18H,4-5,12-15H2,1-3H3,(H,27,29,30).
What are the key properties of 5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 442.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 56646628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).