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

C27H30F2N7O6P — CID 11169490

IUPAC[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESO=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@H]4COP(=O)(O)O)ccc23)cn1)Nc1cccc(F)c1F
InChIInChI=1S/C27H30F2N7O6P/c28-22-5-1-6-23(26(22)29)34-25(37)15-36-14-18(13-32-36)33-27-21-8-7-20(12-24(21)30-17-31-27)41-11-3-10-35-9-2-4-19(35)16-42-43(38,39)40/h1,5-8,12-14,17,19H,2-4,9-11,15-16H2,(H,34,37)(H,30,31,33)(H2,38,39,40)/t19-/m0/s1
InChIKeyCTQMRUXMUVMMNE-IBGZPJMESA-N
MW617.55 g/mol
LogP3.83
Rot. Bonds13

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

[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 11169490) has the molecular formula C27H30F2N7O6P and a molecular weight of 617.55 g/mol. Its IUPAC name is [(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
PubChem CID11169490
Molecular FormulaC27H30F2N7O6P
Molecular Weight617.55 g/mol
Exact Mass617.20
IUPAC Name[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESO=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@H]4COP(=O)(O)O)ccc23)cn1)Nc1cccc(F)c1F
InChIInChI=1S/C27H30F2N7O6P/c28-22-5-1-6-23(26(22)29)34-25(37)15-36-14-18(13-32-36)33-27-21-8-7-20(12-24(21)30-17-31-27)41-11-3-10-35-9-2-4-19(35)16-42-43(38,39)40/h1,5-8,12-14,17,19H,2-4,9-11,15-16H2,(H,34,37)(H,30,31,33)(H2,38,39,40)/t19-/m0/s1
InChIKeyCTQMRUXMUVMMNE-IBGZPJMESA-N
XLogP3.83
TPSA163.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.55
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 [(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 11169490) is [(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate is O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@H]4COP(=O)(O)O)ccc23)cn1)Nc1cccc(F)c1F.
What is the InChIKey of [(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?
The InChIKey is CTQMRUXMUVMMNE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30F2N7O6P/c28-22-5-1-6-23(26(22)29)34-25(37)15-36-14-18(13-32-36)33-27-21-8-7-20(12-24(21)30-17-31-27)41-11-3-10-35-9-2-4-19(35)16-42-43(38,39)40/h1,5-8,12-14,17,19H,2-4,9-11,15-16H2,(H,34,37)(H,30,31,33)(H2,38,39,40)/t19-/m0/s1.
What are the key properties of [(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?
[(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 617.55 g/mol, XLogP of 3.83, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 11169490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).