tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate

C90H96Cl3N18O13P — CID 87765760

IUPACtris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCC(COP(=O)(OCC2CCN(CCCOc3cc4ncnc(Nc5ccc(NC(=O)c6cccc(Cl)c6)nc5)c4cc3OC)CC2)OCC2CCN(CCCOc3cc4ncnc(Nc5ccc(NC(=O)c6cccc(Cl)c6)nc5)c4cc3OC)CC2)CC1
InChIInChI=1S/C90H96Cl3N18O13P/c1-116-76-43-70-73(97-55-100-85(70)103-67-16-19-82(94-49-67)106-88(112)61-10-4-13-64(91)40-61)46-79(76)119-37-7-28-109-31-22-58(23-32-109)52-122-125(115,123-53-59-24-33-110(34-25-59)29-8-38-120-80-47-74-71(44-77(80)117-2)86(101-56-98-74)104-68-17-20-83(95-50-68)107-89(113)62-11-5-14-65(92)41-62)124-54-60-26-35-111(36-27-60)30-9-39-121-81-48-75-72(45-78(81)118-3)87(102-57-99-75)105-69-18-21-84(96-51-69)108-90(114)63-12-6-15-66(93)42-63/h4-6,10-21,40-51,55-60H,7-9,22-39,52-54H2,1-3H3,(H,94,106,112)(H,95,107,113)(H,96,108,114)(H,97,100,103)(H,98,101,104)(H,99,102,105)
InChIKeyQWNJVZMAKBZMRV-UHFFFAOYSA-N
MW1775.20 g/mol
LogP17.68
Rot. Bonds39

About tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate

tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate (PubChem CID 87765760) has the molecular formula C90H96Cl3N18O13P and a molecular weight of 1775.20 g/mol. Its IUPAC name is tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate
PubChem CID87765760
Molecular FormulaC90H96Cl3N18O13P
Molecular Weight1775.20 g/mol
Exact Mass1772.62
IUPAC Nametris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCC(COP(=O)(OCC2CCN(CCCOc3cc4ncnc(Nc5ccc(NC(=O)c6cccc(Cl)c6)nc5)c4cc3OC)CC2)OCC2CCN(CCCOc3cc4ncnc(Nc5ccc(NC(=O)c6cccc(Cl)c6)nc5)c4cc3OC)CC2)CC1
InChIInChI=1S/C90H96Cl3N18O13P/c1-116-76-43-70-73(97-55-100-85(70)103-67-16-19-82(94-49-67)106-88(112)61-10-4-13-64(91)40-61)46-79(76)119-37-7-28-109-31-22-58(23-32-109)52-122-125(115,123-53-59-24-33-110(34-25-59)29-8-38-120-80-47-74-71(44-77(80)117-2)86(101-56-98-74)104-68-17-20-83(95-50-68)107-89(113)62-11-5-14-65(92)41-62)124-54-60-26-35-111(36-27-60)30-9-39-121-81-48-75-72(45-78(81)118-3)87(102-57-99-75)105-69-18-21-84(96-51-69)108-90(114)63-12-6-15-66(93)42-63/h4-6,10-21,40-51,55-60H,7-9,22-39,52-54H2,1-3H3,(H,94,106,112)(H,95,107,113)(H,96,108,114)(H,97,100,103)(H,98,101,104)(H,99,102,105)
InChIKeyQWNJVZMAKBZMRV-UHFFFAOYSA-N
XLogP17.68
TPSA349.26 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001775.20
LogP ≤ 517.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate?
The IUPAC name of tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate (CID 87765760) is tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate.
What is the SMILES notation for tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate?
The canonical SMILES for tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate is COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCC(COP(=O)(OCC2CCN(CCCOc3cc4ncnc(Nc5ccc(NC(=O)c6cccc(Cl)c6)nc5)c4cc3OC)CC2)OCC2CCN(CCCOc3cc4ncnc(Nc5ccc(NC(=O)c6cccc(Cl)c6)nc5)c4cc3OC)CC2)CC1.
What is the InChIKey of tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate?
The InChIKey is QWNJVZMAKBZMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H96Cl3N18O13P/c1-116-76-43-70-73(97-55-100-85(70)103-67-16-19-82(94-49-67)106-88(112)61-10-4-13-64(91)40-61)46-79(76)119-37-7-28-109-31-22-58(23-32-109)52-122-125(115,123-53-59-24-33-110(34-25-59)29-8-38-120-80-47-74-71(44-77(80)117-2)86(101-56-98-74)104-68-17-20-83(95-50-68)107-89(113)62-11-5-14-65(92)41-62)124-54-60-26-35-111(36-27-60)30-9-39-121-81-48-75-72(45-78(81)118-3)87(102-57-99-75)105-69-18-21-84(96-51-69)108-90(114)63-12-6-15-66(93)42-63/h4-6,10-21,40-51,55-60H,7-9,22-39,52-54H2,1-3H3,(H,94,106,112)(H,95,107,113)(H,96,108,114)(H,97,100,103)(H,98,101,104)(H,99,102,105).
What are the key properties of tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate?
tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate has a molecular weight of 1775.20 g/mol, XLogP of 17.68, 39 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[1-[3-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl] phosphate is sourced from PubChem (CID 87765760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).