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

C114H150F3N18O13PS3 — CID 87769162

IUPACtris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CC(OP(=O)(OC(CC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)CC2)(C(C)(C)C)C(C)(C)C)OC(CC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)CC2)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)CC1
InChIInChI=1S/C114H150F3N18O13PS3/c1-106(2,3)112(107(4,5)6,64-73-34-43-133(44-35-73)40-25-49-143-94-61-88-85(58-91(94)140-19)100(124-70-121-88)130-103-118-67-82(150-103)55-97(136)127-79-31-22-28-76(115)52-79)146-149(139,147-113(108(7,8)9,109(10,11)12)65-74-36-45-134(46-37-74)41-26-50-144-95-62-89-86(59-92(95)141-20)101(125-71-122-89)131-104-119-68-83(151-104)56-98(137)128-80-32-23-29-77(116)53-80)148-114(110(13,14)15,111(16,17)18)66-75-38-47-135(48-39-75)42-27-51-145-96-63-90-87(60-93(96)142-21)102(126-72-123-90)132-105-120-69-84(152-105)57-99(138)129-81-33-24-30-78(117)54-81/h22-24,28-33,52-54,58-63,67-75H,25-27,34-51,55-57,64-66H2,1-21H3,(H,127,136)(H,128,137)(H,129,138)(H,118,121,124,130)(H,119,122,125,131)(H,120,123,126,132)
InChIKeyOMVVGIRHZAEBBL-UHFFFAOYSA-N
MW2164.74 g/mol
LogP25.77
Rot. Bonds45

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

tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate (PubChem CID 87769162) has the molecular formula C114H150F3N18O13PS3 and a molecular weight of 2164.74 g/mol. Its IUPAC name is tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate.

Molecular Properties

Compound Nametris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
PubChem CID87769162
Molecular FormulaC114H150F3N18O13PS3
Molecular Weight2164.74 g/mol
Exact Mass2163.05
IUPAC Nametris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CC(OP(=O)(OC(CC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)CC2)(C(C)(C)C)C(C)(C)C)OC(CC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)CC2)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)CC1
InChIInChI=1S/C114H150F3N18O13PS3/c1-106(2,3)112(107(4,5)6,64-73-34-43-133(44-35-73)40-25-49-143-94-61-88-85(58-91(94)140-19)100(124-70-121-88)130-103-118-67-82(150-103)55-97(136)127-79-31-22-28-76(115)52-79)146-149(139,147-113(108(7,8)9,109(10,11)12)65-74-36-45-134(46-37-74)41-26-50-144-95-62-89-86(59-92(95)141-20)101(125-71-122-89)131-104-119-68-83(151-104)56-98(137)128-80-32-23-29-77(116)53-80)148-114(110(13,14)15,111(16,17)18)66-75-38-47-135(48-39-75)42-27-51-145-96-63-90-87(60-93(96)142-21)102(126-72-123-90)132-105-120-69-84(152-105)57-99(138)129-81-33-24-30-78(117)54-81/h22-24,28-33,52-54,58-63,67-75H,25-27,34-51,55-57,64-66H2,1-21H3,(H,127,136)(H,128,137)(H,129,138)(H,118,121,124,130)(H,119,122,125,131)(H,120,123,126,132)
InChIKeyOMVVGIRHZAEBBL-UHFFFAOYSA-N
XLogP25.77
TPSA349.26 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds45
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002164.74
LogP ≤ 525.77
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[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?
The IUPAC name of tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate (CID 87769162) is tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate.
What is the SMILES notation for tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?
The canonical SMILES for tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CC(OP(=O)(OC(CC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)CC2)(C(C)(C)C)C(C)(C)C)OC(CC2CCN(CCCOc3cc4ncnc(Nc5ncc(CC(=O)Nc6cccc(F)c6)s5)c4cc3OC)CC2)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)CC1.
What is the InChIKey of tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?
The InChIKey is OMVVGIRHZAEBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H150F3N18O13PS3/c1-106(2,3)112(107(4,5)6,64-73-34-43-133(44-35-73)40-25-49-143-94-61-88-85(58-91(94)140-19)100(124-70-121-88)130-103-118-67-82(150-103)55-97(136)127-79-31-22-28-76(115)52-79)146-149(139,147-113(108(7,8)9,109(10,11)12)65-74-36-45-134(46-37-74)41-26-50-144-95-62-89-86(59-92(95)141-20)101(125-71-122-89)131-104-119-68-83(151-104)56-98(137)128-80-32-23-29-77(116)53-80)148-114(110(13,14)15,111(16,17)18)66-75-38-47-135(48-39-75)42-27-51-145-96-63-90-87(60-93(96)142-21)102(126-72-123-90)132-105-120-69-84(152-105)57-99(138)129-81-33-24-30-78(117)54-81/h22-24,28-33,52-54,58-63,67-75H,25-27,34-51,55-57,64-66H2,1-21H3,(H,127,136)(H,128,137)(H,129,138)(H,118,121,124,130)(H,119,122,125,131)(H,120,123,126,132).
What are the key properties of tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?
tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate has a molecular weight of 2164.74 g/mol, XLogP of 25.77, 45 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-[[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl]-2,2,4,4-tetramethylpentan-3-yl] phosphate is sourced from PubChem (CID 87769162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).