6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide

C25H32N6O2 — CID 118038376

IUPAC6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC1
InChIInChI=1S/C25H32N6O2/c1-2-23(32)31-17-15-30(16-18-31)22-10-9-21(24(26)33)25(28-22)27-20-7-5-19(6-8-20)11-14-29-12-3-4-13-29/h2,5-10H,1,3-4,11-18H2,(H2,26,33)(H,27,28)
InChIKeyNLQNKPGWBWMKPL-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.40
Rot. Bonds8

About 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide

6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide (PubChem CID 118038376) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
PubChem CID118038376
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC1
InChIInChI=1S/C25H32N6O2/c1-2-23(32)31-17-15-30(16-18-31)22-10-9-21(24(26)33)25(28-22)27-20-7-5-19(6-8-20)11-14-29-12-3-4-13-29/h2,5-10H,1,3-4,11-18H2,(H2,26,33)(H,27,28)
InChIKeyNLQNKPGWBWMKPL-UHFFFAOYSA-N
XLogP2.40
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide (CID 118038376) is 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide is C=CC(=O)N1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC1.
What is the InChIKey of 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
The InChIKey is NLQNKPGWBWMKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-2-23(32)31-17-15-30(16-18-31)22-10-9-21(24(26)33)25(28-22)27-20-7-5-19(6-8-20)11-14-29-12-3-4-13-29/h2,5-10H,1,3-4,11-18H2,(H2,26,33)(H,27,28).
What are the key properties of 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide?
6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-prop-2-enoylpiperazin-1-yl)-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 118038376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).