2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid

C22H26N5O3P — CID 163897033

IUPAC2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid
SMILESCc1ccc2c(N3CCN(CCP(=O)(O)O)CC3)nc(/C=C/c3cccnc3)nc2c1
InChIInChI=1S/C22H26N5O3P/c1-17-4-6-19-20(15-17)24-21(7-5-18-3-2-8-23-16-18)25-22(19)27-11-9-26(10-12-27)13-14-31(28,29)30/h2-8,15-16H,9-14H2,1H3,(H2,28,29,30)/b7-5+
InChIKeyQGNWWLVXBLTVEJ-FNORWQNLSA-N
MW439.46 g/mol
LogP2.80
Rot. Bonds6

About 2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid

2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid (PubChem CID 163897033) has the molecular formula C22H26N5O3P and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid
PubChem CID163897033
Molecular FormulaC22H26N5O3P
Molecular Weight439.46 g/mol
Exact Mass439.18
IUPAC Name2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid
SMILESCc1ccc2c(N3CCN(CCP(=O)(O)O)CC3)nc(/C=C/c3cccnc3)nc2c1
InChIInChI=1S/C22H26N5O3P/c1-17-4-6-19-20(15-17)24-21(7-5-18-3-2-8-23-16-18)25-22(19)27-11-9-26(10-12-27)13-14-31(28,29)30/h2-8,15-16H,9-14H2,1H3,(H2,28,29,30)/b7-5+
InChIKeyQGNWWLVXBLTVEJ-FNORWQNLSA-N
XLogP2.80
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid (CID 163897033) is 2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid is Cc1ccc2c(N3CCN(CCP(=O)(O)O)CC3)nc(/C=C/c3cccnc3)nc2c1.
What is the InChIKey of 2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid?
The InChIKey is QGNWWLVXBLTVEJ-FNORWQNLSA-N. The full InChI is InChI=1S/C22H26N5O3P/c1-17-4-6-19-20(15-17)24-21(7-5-18-3-2-8-23-16-18)25-22(19)27-11-9-26(10-12-27)13-14-31(28,29)30/h2-8,15-16H,9-14H2,1H3,(H2,28,29,30)/b7-5+.
What are the key properties of 2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid?
2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid has a molecular weight of 439.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-methyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-yl]piperazin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 163897033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).