5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

C27H29N7O — CID 56646629

IUPAC5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCN1CCN(C(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1
InChIInChI=1S/C27H29N7O/c1-32-13-15-34(16-14-32)26(35)21-5-4-6-23(18-21)30-27-29-10-9-24(31-27)20-7-8-25(22(17-20)19-28)33-11-2-3-12-33/h4-10,17-18H,2-3,11-16H2,1H3,(H,29,30,31)
InChIKeyIZTKRBBCYNZMMI-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.75
Rot. Bonds5

About 5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 56646629) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID56646629
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCN1CCN(C(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1
InChIInChI=1S/C27H29N7O/c1-32-13-15-34(16-14-32)26(35)21-5-4-6-23(18-21)30-27-29-10-9-24(31-27)20-7-8-25(22(17-20)19-28)33-11-2-3-12-33/h4-10,17-18H,2-3,11-16H2,1H3,(H,29,30,31)
InChIKeyIZTKRBBCYNZMMI-UHFFFAOYSA-N
XLogP3.75
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 56646629) is 5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is CN1CCN(C(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1.
What is the InChIKey of 5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is IZTKRBBCYNZMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-32-13-15-34(16-14-32)26(35)21-5-4-6-23(18-21)30-27-29-10-9-24(31-27)20-7-8-25(22(17-20)19-28)33-11-2-3-12-33/h4-10,17-18H,2-3,11-16H2,1H3,(H,29,30,31).
What are the key properties of 5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 467.58 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 56646629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).