tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate

C78H81F6N18O13PS3 — CID 87997363

IUPACtris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN(C)CCOP(=O)(OCCN(C)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC)OCCN(C)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC
InChIInChI=1S/C78H81F6N18O13PS3/c1-100(19-10-25-110-64-37-58-49(34-61(64)107-4)73(91-43-88-58)97-76-85-40-46(117-76)31-67(103)94-55-16-7-13-52(79)70(55)82)22-28-113-116(106,114-29-23-101(2)20-11-26-111-65-38-59-50(35-62(65)108-5)74(92-44-89-59)98-77-86-41-47(118-77)32-68(104)95-56-17-8-14-53(80)71(56)83)115-30-24-102(3)21-12-27-112-66-39-60-51(36-63(66)109-6)75(93-45-90-60)99-78-87-42-48(119-78)33-69(105)96-57-18-9-15-54(81)72(57)84/h7-9,13-18,34-45H,10-12,19-33H2,1-6H3,(H,94,103)(H,95,104)(H,96,105)(H,85,88,91,97)(H,86,89,92,98)(H,87,90,93,99)
InChIKeyKSLXUIAMBFQJMW-UHFFFAOYSA-N
MW1719.78 g/mol
LogP14.18
Rot. Bonds45

About tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate

tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate (PubChem CID 87997363) has the molecular formula C78H81F6N18O13PS3 and a molecular weight of 1719.78 g/mol. Its IUPAC name is tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate.

Molecular Properties

Compound Nametris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate
PubChem CID87997363
Molecular FormulaC78H81F6N18O13PS3
Molecular Weight1719.78 g/mol
Exact Mass1718.50
IUPAC Nametris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN(C)CCOP(=O)(OCCN(C)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC)OCCN(C)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC
InChIInChI=1S/C78H81F6N18O13PS3/c1-100(19-10-25-110-64-37-58-49(34-61(64)107-4)73(91-43-88-58)97-76-85-40-46(117-76)31-67(103)94-55-16-7-13-52(79)70(55)82)22-28-113-116(106,114-29-23-101(2)20-11-26-111-65-38-59-50(35-62(65)108-5)74(92-44-89-59)98-77-86-41-47(118-77)32-68(104)95-56-17-8-14-53(80)71(56)83)115-30-24-102(3)21-12-27-112-66-39-60-51(36-63(66)109-6)75(93-45-90-60)99-78-87-42-48(119-78)33-69(105)96-57-18-9-15-54(81)72(57)84/h7-9,13-18,34-45H,10-12,19-33H2,1-6H3,(H,94,103)(H,95,104)(H,96,105)(H,85,88,91,97)(H,86,89,92,98)(H,87,90,93,99)
InChIKeyKSLXUIAMBFQJMW-UHFFFAOYSA-N
XLogP14.18
TPSA349.26 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds45
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001719.78
LogP ≤ 514.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate?
The IUPAC name of tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate (CID 87997363) is tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate.
What is the SMILES notation for tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate?
The canonical SMILES for tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN(C)CCOP(=O)(OCCN(C)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC)OCCN(C)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)c2cc1OC.
What is the InChIKey of tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate?
The InChIKey is KSLXUIAMBFQJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H81F6N18O13PS3/c1-100(19-10-25-110-64-37-58-49(34-61(64)107-4)73(91-43-88-58)97-76-85-40-46(117-76)31-67(103)94-55-16-7-13-52(79)70(55)82)22-28-113-116(106,114-29-23-101(2)20-11-26-111-65-38-59-50(35-62(65)108-5)74(92-44-89-59)98-77-86-41-47(118-77)32-68(104)95-56-17-8-14-53(80)71(56)83)115-30-24-102(3)21-12-27-112-66-39-60-51(36-63(66)109-6)75(93-45-90-60)99-78-87-42-48(119-78)33-69(105)96-57-18-9-15-54(81)72(57)84/h7-9,13-18,34-45H,10-12,19-33H2,1-6H3,(H,94,103)(H,95,104)(H,96,105)(H,85,88,91,97)(H,86,89,92,98)(H,87,90,93,99).
What are the key properties of tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate?
tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate has a molecular weight of 1719.78 g/mol, XLogP of 14.18, 45 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-methylamino]ethyl] phosphate is sourced from PubChem (CID 87997363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).