2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C52H62ClF3N14O5S — CID 144886843

IUPAC2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC/C(N)=C/N(N)CC(C)(C)OCC(C)(C)CNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)CC2)n1
InChIInChI=1S/C52H62ClF3N14O5S/c1-33-9-7-12-40(53)46(33)67-48(72)42-26-59-49(76-42)66-44-25-45(64-34(2)63-44)69-19-17-68(18-20-69)21-22-73-28-37(57)27-70(58)30-51(5,6)74-31-50(3,4)29-60-47(71)36-11-8-10-35(23-36)41-24-43(62-32-61-41)65-38-13-15-39(16-14-38)75-52(54,55)56/h7-16,23-27,32H,17-22,28-31,57-58H2,1-6H3,(H,60,71)(H,67,72)(H,61,62,65)(H,59,63,64,66)/b37-27-
InChIKeyCDKUDYXJIKBWIG-QOSQFQCFSA-N
MW1087.67 g/mol
LogP8.66
Rot. Bonds23

About 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 144886843) has the molecular formula C52H62ClF3N14O5S and a molecular weight of 1087.67 g/mol. Its IUPAC name is 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID144886843
Molecular FormulaC52H62ClF3N14O5S
Molecular Weight1087.67 g/mol
Exact Mass1086.44
IUPAC Name2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC/C(N)=C/N(N)CC(C)(C)OCC(C)(C)CNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)CC2)n1
InChIInChI=1S/C52H62ClF3N14O5S/c1-33-9-7-12-40(53)46(33)67-48(72)42-26-59-49(76-42)66-44-25-45(64-34(2)63-44)69-19-17-68(18-20-69)21-22-73-28-37(57)27-70(58)30-51(5,6)74-31-50(3,4)29-60-47(71)36-11-8-10-35(23-36)41-24-43(62-32-61-41)65-38-13-15-39(16-14-38)75-52(54,55)56/h7-16,23-27,32H,17-22,28-31,57-58H2,1-6H3,(H,60,71)(H,67,72)(H,61,62,65)(H,59,63,64,66)/b37-27-
InChIKeyCDKUDYXJIKBWIG-QOSQFQCFSA-N
XLogP8.66
TPSA236.16 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.67
LogP ≤ 58.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 144886843) is 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC/C(N)=C/N(N)CC(C)(C)OCC(C)(C)CNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)CC2)n1.
What is the InChIKey of 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is CDKUDYXJIKBWIG-QOSQFQCFSA-N. The full InChI is InChI=1S/C52H62ClF3N14O5S/c1-33-9-7-12-40(53)46(33)67-48(72)42-26-59-49(76-42)66-44-25-45(64-34(2)63-44)69-19-17-68(18-20-69)21-22-73-28-37(57)27-70(58)30-51(5,6)74-31-50(3,4)29-60-47(71)36-11-8-10-35(23-36)41-24-43(62-32-61-41)65-38-13-15-39(16-14-38)75-52(54,55)56/h7-16,23-27,32H,17-22,28-31,57-58H2,1-6H3,(H,60,71)(H,67,72)(H,61,62,65)(H,59,63,64,66)/b37-27-.
What are the key properties of 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 1087.67 g/mol, XLogP of 8.66, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-2-methylpropyl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 144886843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).