4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide

C17H15ClN6O2 — CID 118010273

IUPAC4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O
InChIInChI=1S/C17H15ClN6O2/c1-2-15(25)24-4-3-23(8-14(24)16(20)26)17-11-5-10(7-19)12(18)6-13(11)21-9-22-17/h2,5-6,9,14H,1,3-4,8H2,(H2,20,26)
InChIKeyONKLKGAVUJVGAC-UHFFFAOYSA-N
MW370.80 g/mol
LogP0.84
Rot. Bonds3

About 4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide

4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide (PubChem CID 118010273) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is 4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
PubChem CID118010273
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC Name4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O
InChIInChI=1S/C17H15ClN6O2/c1-2-15(25)24-4-3-23(8-14(24)16(20)26)17-11-5-10(7-19)12(18)6-13(11)21-9-22-17/h2,5-6,9,14H,1,3-4,8H2,(H2,20,26)
InChIKeyONKLKGAVUJVGAC-UHFFFAOYSA-N
XLogP0.84
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 50.84
H-Bond Donors ≤ 51
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 4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
The IUPAC name of 4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide (CID 118010273) is 4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide.
What is the SMILES notation for 4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
The canonical SMILES for 4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O.
What is the InChIKey of 4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
The InChIKey is ONKLKGAVUJVGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c1-2-15(25)24-4-3-23(8-14(24)16(20)26)17-11-5-10(7-19)12(18)6-13(11)21-9-22-17/h2,5-6,9,14H,1,3-4,8H2,(H2,20,26).
What are the key properties of 4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide?
4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide has a molecular weight of 370.80 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide is sourced from PubChem (CID 118010273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).