[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate

C26H28F2N7O6P — CID 11204207

IUPAC[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate
SMILESCN1CCC(COc2cc3ncnc(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)c3cc2OP(=O)(O)O)CC1
InChIInChI=1S/C26H28F2N7O6P/c1-34-7-5-16(6-8-34)14-40-22-10-21-18(9-23(22)41-42(37,38)39)26(30-15-29-21)32-17-11-31-35(12-17)13-24(36)33-20-4-2-3-19(27)25(20)28/h2-4,9-12,15-16H,5-8,13-14H2,1H3,(H,33,36)(H,29,30,32)(H2,37,38,39)
InChIKeyKHSDIBDUQZKWRN-UHFFFAOYSA-N
MW603.52 g/mol
LogP3.68
Rot. Bonds10

About [4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate

[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate (PubChem CID 11204207) has the molecular formula C26H28F2N7O6P and a molecular weight of 603.52 g/mol. Its IUPAC name is [4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate
PubChem CID11204207
Molecular FormulaC26H28F2N7O6P
Molecular Weight603.52 g/mol
Exact Mass603.18
IUPAC Name[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate
SMILESCN1CCC(COc2cc3ncnc(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)c3cc2OP(=O)(O)O)CC1
InChIInChI=1S/C26H28F2N7O6P/c1-34-7-5-16(6-8-34)14-40-22-10-21-18(9-23(22)41-42(37,38)39)26(30-15-29-21)32-17-11-31-35(12-17)13-24(36)33-20-4-2-3-19(27)25(20)28/h2-4,9-12,15-16H,5-8,13-14H2,1H3,(H,33,36)(H,29,30,32)(H2,37,38,39)
InChIKeyKHSDIBDUQZKWRN-UHFFFAOYSA-N
XLogP3.68
TPSA163.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.52
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate?
The IUPAC name of [4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate (CID 11204207) is [4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate.
What is the SMILES notation for [4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate?
The canonical SMILES for [4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate is CN1CCC(COc2cc3ncnc(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)c3cc2OP(=O)(O)O)CC1.
What is the InChIKey of [4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate?
The InChIKey is KHSDIBDUQZKWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N7O6P/c1-34-7-5-16(6-8-34)14-40-22-10-21-18(9-23(22)41-42(37,38)39)26(30-15-29-21)32-17-11-31-35(12-17)13-24(36)33-20-4-2-3-19(27)25(20)28/h2-4,9-12,15-16H,5-8,13-14H2,1H3,(H,33,36)(H,29,30,32)(H2,37,38,39).
What are the key properties of [4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate?
[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate has a molecular weight of 603.52 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl] dihydrogen phosphate is sourced from PubChem (CID 11204207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).