[2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate

C28H31F2N8O7P — CID 11215974

IUPAC[2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate
SMILESO=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCN(C(=O)COP(=O)(O)O)CC4)ccc23)cn1)Nc1cccc(F)c1F
InChIInChI=1S/C28H31F2N8O7P/c29-22-3-1-4-23(27(22)30)35-25(39)16-38-15-19(14-33-38)34-28-21-6-5-20(13-24(21)31-18-32-28)44-12-2-7-36-8-10-37(11-9-36)26(40)17-45-46(41,42)43/h1,3-6,13-15,18H,2,7-12,16-17H2,(H,35,39)(H,31,32,34)(H2,41,42,43)
InChIKeyYKIYRFSTXDDTLB-UHFFFAOYSA-N
MW660.58 g/mol
LogP2.51
Rot. Bonds13

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

[2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 11215974) has the molecular formula C28H31F2N8O7P and a molecular weight of 660.58 g/mol. Its IUPAC name is [2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate
PubChem CID11215974
Molecular FormulaC28H31F2N8O7P
Molecular Weight660.58 g/mol
Exact Mass660.20
IUPAC Name[2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate
SMILESO=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCN(C(=O)COP(=O)(O)O)CC4)ccc23)cn1)Nc1cccc(F)c1F
InChIInChI=1S/C28H31F2N8O7P/c29-22-3-1-4-23(27(22)30)35-25(39)16-38-15-19(14-33-38)34-28-21-6-5-20(13-24(21)31-18-32-28)44-12-2-7-36-8-10-37(11-9-36)26(40)17-45-46(41,42)43/h1,3-6,13-15,18H,2,7-12,16-17H2,(H,35,39)(H,31,32,34)(H2,41,42,43)
InChIKeyYKIYRFSTXDDTLB-UHFFFAOYSA-N
XLogP2.51
TPSA184.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.58
LogP ≤ 52.51
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 [2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The IUPAC name of [2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate (CID 11215974) is [2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The canonical SMILES for [2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate is O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCN(C(=O)COP(=O)(O)O)CC4)ccc23)cn1)Nc1cccc(F)c1F.
What is the InChIKey of [2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate?
The InChIKey is YKIYRFSTXDDTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N8O7P/c29-22-3-1-4-23(27(22)30)35-25(39)16-38-15-19(14-33-38)34-28-21-6-5-20(13-24(21)31-18-32-28)44-12-2-7-36-8-10-37(11-9-36)26(40)17-45-46(41,42)43/h1,3-6,13-15,18H,2,7-12,16-17H2,(H,35,39)(H,31,32,34)(H2,41,42,43).
What are the key properties of [2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate?
[2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 660.58 g/mol, XLogP of 2.51, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 11215974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).