6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine

C24H28FN5OS — CID 155728761

About 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine

6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine (PubChem CID 155728761) has the molecular formula C24H28FN5OS and a molecular weight of 453.59 g/mol. Its IUPAC name is 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine
• PubChem CID: 155728761
• Molecular Formula: C24H28FN5OS
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.20
• IUPAC Name: 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine
• SMILES: CC/C=C(/C)S/C(=C/CC)C(C)Nc1ncnc2c(OC)cc(-c3ncc(F)cn3)cc12
• InChI: InChI=1S/C24H28FN5OS/c1-6-8-15(3)32-21(9-7-2)16(4)30-24-19-10-17(23-26-12-18(25)13-27-23)11-20(31-5)22(19)28-14-29-24/h8-14,16H,6-7H2,1-5H3,(H,28,29,30)/b15-8-,21-9+
• InChIKey: HYDSLUFTVAPWCR-CVTXJHAVSA-N
• XLogP: 6.38
• TPSA: 72.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine?

The IUPAC name of 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine (CID 155728761) is 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine.

What is the SMILES notation for 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine?

The canonical SMILES for 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine is CC/C=C(/C)S/C(=C/CC)C(C)Nc1ncnc2c(OC)cc(-c3ncc(F)cn3)cc12.

What is the InChIKey of 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine?

The InChIKey is HYDSLUFTVAPWCR-CVTXJHAVSA-N. The full InChI is InChI=1S/C24H28FN5OS/c1-6-8-15(3)32-21(9-7-2)16(4)30-24-19-10-17(23-26-12-18(25)13-27-23)11-20(31-5)22(19)28-14-29-24/h8-14,16H,6-7H2,1-5H3,(H,28,29,30)/b15-8-,21-9+.

What are the key properties of 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine?

6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine has a molecular weight of 453.59 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine is sourced from PubChem (CID 155728761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).