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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine
SMILESCC/C=C(/C)S/C(=C/CC)C(C)Nc1ncnc2c(OC)cc(-c3ncc(F)cn3)cc12
InChIInChI=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+
InChIKeyHYDSLUFTVAPWCR-CVTXJHAVSA-N
MW453.59 g/mol
LogP6.38
Rot. Bonds9

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 Name6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine
PubChem CID155728761
Molecular FormulaC24H28FN5OS
Molecular Weight453.59 g/mol
Exact Mass453.20
IUPAC Name6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine
SMILESCC/C=C(/C)S/C(=C/CC)C(C)Nc1ncnc2c(OC)cc(-c3ncc(F)cn3)cc12
InChIInChI=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+
InChIKeyHYDSLUFTVAPWCR-CVTXJHAVSA-N
XLogP6.38
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).

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