2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline

C28H24ClN9O3S — CID 90233125

About 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline

2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline (PubChem CID 90233125) has the molecular formula C28H24ClN9O3S and a molecular weight of 602.08 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline
• PubChem CID: 90233125
• Molecular Formula: C28H24ClN9O3S
• Molecular Weight: 602.08 g/mol
• Exact Mass: 601.14
• IUPAC Name: 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline
• SMILES: CC(Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CCNS(=O)O)c1
• InChI: InChI=1S/C28H24ClN9O3S/c1-17(36-26-21(25(30)33-16-34-26)9-8-19-15-31-12-13-32-19)27-37-23-7-3-6-22(29)24(23)28(39)38(27)20-5-2-4-18(14-20)10-11-35-42(40)41/h2-7,12-17,35H,10-11H2,1H3,(H,40,41)(H3,30,33,34,36)
• InChIKey: XGUFMHPEMOASEC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 173.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.08
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline?

The IUPAC name of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline (CID 90233125) is 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline.

What is the SMILES notation for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline?

The canonical SMILES for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline is CC(Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CCNS(=O)O)c1.

What is the InChIKey of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline?

The InChIKey is XGUFMHPEMOASEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN9O3S/c1-17(36-26-21(25(30)33-16-34-26)9-8-19-15-31-12-13-32-19)27-37-23-7-3-6-22(29)24(23)28(39)38(27)20-5-2-4-18(14-20)10-11-35-42(40)41/h2-7,12-17,35H,10-11H2,1H3,(H,40,41)(H3,30,33,34,36).

What are the key properties of 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline?

2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline has a molecular weight of 602.08 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-4-oxo-3-[3-[2-(sulfinoamino)ethyl]phenyl]quinazoline is sourced from PubChem (CID 90233125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).