N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C39H45ClN10O3S — CID 168902065

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCN3CC4CC3CN4c3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1
InChIInChI=1S/C39H45ClN10O3S/c1-24-5-3-6-31(40)36(24)46-38(53)32-21-41-39(54-32)44-33-20-34(43-25(2)42-33)48-17-15-47(16-18-48)13-4-14-49-22-29-19-28(49)23-50(29)27-9-7-26(8-10-27)30-11-12-35(51)45-37(30)52/h3,5-10,20-21,28-30H,4,11-19,22-23H2,1-2H3,(H,46,53)(H,45,51,52)(H,41,42,43,44)
InChIKeyWQAXDAXKKXPWDH-UHFFFAOYSA-N
MW769.38 g/mol
LogP5.19
Rot. Bonds11

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902065) has the molecular formula C39H45ClN10O3S and a molecular weight of 769.38 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID168902065
Molecular FormulaC39H45ClN10O3S
Molecular Weight769.38 g/mol
Exact Mass768.31
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCN3CC4CC3CN4c3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1
InChIInChI=1S/C39H45ClN10O3S/c1-24-5-3-6-31(40)36(24)46-38(53)32-21-41-39(54-32)44-33-20-34(43-25(2)42-33)48-17-15-47(16-18-48)13-4-14-49-22-29-19-28(49)23-50(29)27-9-7-26(8-10-27)30-11-12-35(51)45-37(30)52/h3,5-10,20-21,28-30H,4,11-19,22-23H2,1-2H3,(H,46,53)(H,45,51,52)(H,41,42,43,44)
InChIKeyWQAXDAXKKXPWDH-UHFFFAOYSA-N
XLogP5.19
TPSA138.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.38
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902065) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCN3CC4CC3CN4c3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is WQAXDAXKKXPWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClN10O3S/c1-24-5-3-6-31(40)36(24)46-38(53)32-21-41-39(54-32)44-33-20-34(43-25(2)42-33)48-17-15-47(16-18-48)13-4-14-49-22-29-19-28(49)23-50(29)27-9-7-26(8-10-27)30-11-12-35(51)45-37(30)52/h3,5-10,20-21,28-30H,4,11-19,22-23H2,1-2H3,(H,46,53)(H,45,51,52)(H,41,42,43,44).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 769.38 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).