N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C43H50ClN11O4S — CID 168902222

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902222) has the molecular formula C43H50ClN11O4S and a molecular weight of 852.47 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 168902222
• Molecular Formula: C43H50ClN11O4S
• Molecular Weight: 852.47 g/mol
• Exact Mass: 851.35
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)N3CCC4(CC3)CCN(c3ccc(-n5ccc(=O)[nH]c5=O)cc3)CC4)CC2)n1
• InChI: InChI=1S/C43H50ClN11O4S/c1-29-5-3-6-33(44)39(29)50-40(58)34-28-45-41(60-34)48-35-27-36(47-30(2)46-35)53-25-23-51(24-26-53)17-4-7-38(57)54-21-15-43(16-22-54)13-19-52(20-14-43)31-8-10-32(11-9-31)55-18-12-37(56)49-42(55)59/h3,5-6,8-12,18,27-28H,4,7,13-17,19-26H2,1-2H3,(H,50,58)(H,49,56,59)(H,45,46,47,48)
• InChIKey: BJYNGVYVNCZCIC-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 164.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.47
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]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-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902222) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]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-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]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-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)N3CCC4(CC3)CCN(c3ccc(-n5ccc(=O)[nH]c5=O)cc3)CC4)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is BJYNGVYVNCZCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClN11O4S/c1-29-5-3-6-33(44)39(29)50-40(58)34-28-45-41(60-34)48-35-27-36(47-30(2)46-35)53-25-23-51(24-26-53)17-4-7-38(57)54-21-15-43(16-22-54)13-19-52(20-14-43)31-8-10-32(11-9-31)55-18-12-37(56)49-42(55)59/h3,5-6,8-12,18,27-28H,4,7,13-17,19-26H2,1-2H3,(H,50,58)(H,49,56,59)(H,45,46,47,48).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 852.47 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[9-[4-(2,4-dioxopyrimidin-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).