3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide

C25H27N7O3 — CID 71667665

IUPAC3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc(C(N)=O)c(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIInChI=1S/C25H27N7O3/c1-3-21(33)28-18-5-4-6-20(15-18)35-22-16-27-23(24(26)34)25(30-22)29-17-7-9-19(10-8-17)32-13-11-31(2)12-14-32/h3-10,15-16H,1,11-14H2,2H3,(H2,26,34)(H,28,33)(H,29,30)
InChIKeyYGIBTSMHVRPSJH-UHFFFAOYSA-N
MW473.54 g/mol
LogP2.99
Rot. Bonds8

About 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide

3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide (PubChem CID 71667665) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
PubChem CID71667665
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc(C(N)=O)c(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIInChI=1S/C25H27N7O3/c1-3-21(33)28-18-5-4-6-20(15-18)35-22-16-27-23(24(26)34)25(30-22)29-17-7-9-19(10-8-17)32-13-11-31(2)12-14-32/h3-10,15-16H,1,11-14H2,2H3,(H2,26,34)(H,28,33)(H,29,30)
InChIKeyYGIBTSMHVRPSJH-UHFFFAOYSA-N
XLogP2.99
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide (CID 71667665) is 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide is C=CC(=O)Nc1cccc(Oc2cnc(C(N)=O)c(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?
The InChIKey is YGIBTSMHVRPSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-3-21(33)28-18-5-4-6-20(15-18)35-22-16-27-23(24(26)34)25(30-22)29-17-7-9-19(10-8-17)32-13-11-31(2)12-14-32/h3-10,15-16H,1,11-14H2,2H3,(H2,26,34)(H,28,33)(H,29,30).
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?
3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide is sourced from PubChem (CID 71667665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).