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

C50H58ClF3N14O4S — CID 118233910

IUPAC2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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)C(C)(C)C(C)(C)CNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)CC2)n1
InChIInChI=1S/C50H58ClF3N14O4S/c1-31-9-7-12-38(51)44(31)65-46(70)40-26-57-47(73-40)64-42-25-43(62-32(2)61-42)67-19-17-66(18-20-67)21-22-71-28-35(55)27-68(56)49(5,6)48(3,4)29-58-45(69)34-11-8-10-33(23-34)39-24-41(60-30-59-39)63-36-13-15-37(16-14-36)72-50(52,53)54/h7-16,23-27,30H,17-22,28-29,55-56H2,1-6H3,(H,58,69)(H,65,70)(H,59,60,63)(H,57,61,62,64)/b35-27-
InChIKeyRFTISPBQCONBSP-LSWMGQQCSA-N
MW1043.62 g/mol
LogP8.65
Rot. Bonds20

About 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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 118233910) has the molecular formula C50H58ClF3N14O4S and a molecular weight of 1043.62 g/mol. Its IUPAC name is 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID118233910
Molecular FormulaC50H58ClF3N14O4S
Molecular Weight1043.62 g/mol
Exact Mass1042.41
IUPAC Name2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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)C(C)(C)C(C)(C)CNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)CC2)n1
InChIInChI=1S/C50H58ClF3N14O4S/c1-31-9-7-12-38(51)44(31)65-46(70)40-26-57-47(73-40)64-42-25-43(62-32(2)61-42)67-19-17-66(18-20-67)21-22-71-28-35(55)27-68(56)49(5,6)48(3,4)29-58-45(69)34-11-8-10-33(23-34)39-24-41(60-30-59-39)63-36-13-15-37(16-14-36)72-50(52,53)54/h7-16,23-27,30H,17-22,28-29,55-56H2,1-6H3,(H,58,69)(H,65,70)(H,59,60,63)(H,57,61,62,64)/b35-27-
InChIKeyRFTISPBQCONBSP-LSWMGQQCSA-N
XLogP8.65
TPSA226.93 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001043.62
LogP ≤ 58.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]amino]prop-2-enoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 118233910) is 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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)C(C)(C)C(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-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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 RFTISPBQCONBSP-LSWMGQQCSA-N. The full InChI is InChI=1S/C50H58ClF3N14O4S/c1-31-9-7-12-38(51)44(31)65-46(70)40-26-57-47(73-40)64-42-25-43(62-32(2)61-42)67-19-17-66(18-20-67)21-22-71-28-35(55)27-68(56)49(5,6)48(3,4)29-58-45(69)34-11-8-10-33(23-34)39-24-41(60-30-59-39)63-36-13-15-37(16-14-36)72-50(52,53)54/h7-16,23-27,30H,17-22,28-29,55-56H2,1-6H3,(H,58,69)(H,65,70)(H,59,60,63)(H,57,61,62,64)/b35-27-.
What are the key properties of 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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 1043.62 g/mol, XLogP of 8.65, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[2-[(Z)-2-amino-3-[amino-[2,3,3-trimethyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]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 118233910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).