6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine

C22H23Cl2FN6O2S — CID 167326753

About 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine

6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine (PubChem CID 167326753) has the molecular formula C22H23Cl2FN6O2S and a molecular weight of 525.44 g/mol. Its IUPAC name is 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine.

Molecular Properties

• Compound Name: 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine
• PubChem CID: 167326753
• Molecular Formula: C22H23Cl2FN6O2S
• Molecular Weight: 525.44 g/mol
• Exact Mass: 524.10
• IUPAC Name: 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine
• SMILES: O=S1(=O)CC(N2CC[C@H](c3cc4nc(Nc5cnn(C6CC6)c5Cl)ncc4cc3Cl)[C@@H](F)C2)C1
• InChI: InChI=1S/C22H23Cl2FN6O2S/c23-17-5-12-7-26-22(29-20-8-27-31(21(20)24)13-1-2-13)28-19(12)6-16(17)15-3-4-30(9-18(15)25)14-10-34(32,33)11-14/h5-8,13-15,18H,1-4,9-11H2,(H,26,28,29)/t15-,18+/m1/s1
• InChIKey: ZNLORKVTFDUASE-QAPCUYQASA-N
• XLogP: 4.14
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine?

The IUPAC name of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine (CID 167326753) is 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine.

What is the SMILES notation for 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine?

The canonical SMILES for 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine is O=S1(=O)CC(N2CC[C@H](c3cc4nc(Nc5cnn(C6CC6)c5Cl)ncc4cc3Cl)[C@@H](F)C2)C1.

What is the InChIKey of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine?

The InChIKey is ZNLORKVTFDUASE-QAPCUYQASA-N. The full InChI is InChI=1S/C22H23Cl2FN6O2S/c23-17-5-12-7-26-22(29-20-8-27-31(21(20)24)13-1-2-13)28-19(12)6-16(17)15-3-4-30(9-18(15)25)14-10-34(32,33)11-14/h5-8,13-15,18H,1-4,9-11H2,(H,26,28,29)/t15-,18+/m1/s1.

What are the key properties of 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine?

6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine has a molecular weight of 525.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(5-chloro-1-cyclopropylpyrazol-4-yl)-7-[(3R,4R)-1-(1,1-dioxothietan-3-yl)-3-fluoropiperidin-4-yl]quinazolin-2-amine is sourced from PubChem (CID 167326753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).