N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide

C56H68ClFN12O6S2 — CID 167464937

About N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide

N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide (PubChem CID 167464937) has the molecular formula C56H68ClFN12O6S2 and a molecular weight of 1123.82 g/mol. Its IUPAC name is N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide
• PubChem CID: 167464937
• Molecular Formula: C56H68ClFN12O6S2
• Molecular Weight: 1123.82 g/mol
• Exact Mass: 1122.45
• IUPAC Name: N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OC2CC3(CCN(c4cnc(C(=O)Nc5cccc(Sc6cnc(N7CCC(C)(CN)CC7)cn6)c5Cl)nc4)CC3)C2)c1
• InChI: InChI=1S/C56H68ClFN12O6S2/c1-33-46(77-32-65-33)34-9-10-35(25-64-49(72)40-22-37(71)30-70(40)51(74)47(53(2,3)4)67-52(75)56(58)11-12-56)41(21-34)76-38-23-55(24-38)15-19-68(20-16-55)36-26-62-48(63-27-36)50(73)66-39-7-6-8-42(45(39)57)78-44-29-60-43(28-61-44)69-17-13-54(5,31-59)14-18-69/h6-10,21,26-29,32,37-38,40,47,71H,11-20,22-25,30-31,59H2,1-5H3,(H,64,72)(H,66,73)(H,67,75)/t37-,40+,47-/m1/s1
• InChIKey: SPWNGSXSEVAWFM-PWJDTADSSA-N
• XLogP: 7.76
• TPSA: 234.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.82
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide?

The IUPAC name of N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide (CID 167464937) is N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide?

The canonical SMILES for N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OC2CC3(CCN(c4cnc(C(=O)Nc5cccc(Sc6cnc(N7CCC(C)(CN)CC7)cn6)c5Cl)nc4)CC3)C2)c1.

What is the InChIKey of N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide?

The InChIKey is SPWNGSXSEVAWFM-PWJDTADSSA-N. The full InChI is InChI=1S/C56H68ClFN12O6S2/c1-33-46(77-32-65-33)34-9-10-35(25-64-49(72)40-22-37(71)30-70(40)51(74)47(53(2,3)4)67-52(75)56(58)11-12-56)41(21-34)76-38-23-55(24-38)15-19-68(20-16-55)36-26-62-48(63-27-36)50(73)66-39-7-6-8-42(45(39)57)78-44-29-60-43(28-61-44)69-17-13-54(5,31-59)14-18-69/h6-10,21,26-29,32,37-38,40,47,71H,11-20,22-25,30-31,59H2,1-5H3,(H,64,72)(H,66,73)(H,67,75)/t37-,40+,47-/m1/s1.

What are the key properties of N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide?

N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide has a molecular weight of 1123.82 g/mol, XLogP of 7.76, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 167464937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).