[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate

C29H34FN6O7PS — CID 10055133

IUPAC[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(COP(=O)(O)O)CC1
InChIInChI=1S/C29H34FN6O7PS/c1-41-25-14-23-24(15-26(25)42-11-3-8-36-9-6-19(7-10-36)17-43-44(38,39)40)32-18-33-28(23)35-29-31-16-22(45-29)13-27(37)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19H,3,6-11,13,17H2,1H3,(H,34,37)(H2,38,39,40)(H,31,32,33,35)
InChIKeyDUEWDFCXICNZFY-UHFFFAOYSA-N
MW660.67 g/mol
LogP4.75
Rot. Bonds14

About [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate

[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate (PubChem CID 10055133) has the molecular formula C29H34FN6O7PS and a molecular weight of 660.67 g/mol. Its IUPAC name is [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate
PubChem CID10055133
Molecular FormulaC29H34FN6O7PS
Molecular Weight660.67 g/mol
Exact Mass660.19
IUPAC Name[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(COP(=O)(O)O)CC1
InChIInChI=1S/C29H34FN6O7PS/c1-41-25-14-23-24(15-26(25)42-11-3-8-36-9-6-19(7-10-36)17-43-44(38,39)40)32-18-33-28(23)35-29-31-16-22(45-29)13-27(37)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19H,3,6-11,13,17H2,1H3,(H,34,37)(H2,38,39,40)(H,31,32,33,35)
InChIKeyDUEWDFCXICNZFY-UHFFFAOYSA-N
XLogP4.75
TPSA168.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate?
The IUPAC name of [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate (CID 10055133) is [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate?
The canonical SMILES for [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(COP(=O)(O)O)CC1.
What is the InChIKey of [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate?
The InChIKey is DUEWDFCXICNZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN6O7PS/c1-41-25-14-23-24(15-26(25)42-11-3-8-36-9-6-19(7-10-36)17-43-44(38,39)40)32-18-33-28(23)35-29-31-16-22(45-29)13-27(37)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19H,3,6-11,13,17H2,1H3,(H,34,37)(H2,38,39,40)(H,31,32,33,35).
What are the key properties of [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate?
[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate has a molecular weight of 660.67 g/mol, XLogP of 4.75, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 10055133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).