N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

C67H95F2N15O7S — CID 174281631

About N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (PubChem CID 174281631) has the molecular formula C67H95F2N15O7S and a molecular weight of 1292.66 g/mol. Its IUPAC name is N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• PubChem CID: 174281631
• Molecular Formula: C67H95F2N15O7S
• Molecular Weight: 1292.66 g/mol
• Exact Mass: 1291.72
• IUPAC Name: N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCN2CC[C@@]3(CCN(CC(=O)NCCCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C67H95F2N15O7S/c1-44(46-9-11-47(12-10-46)60-45(2)75-43-92-60)76-62(90)53-32-49(85)36-84(53)63(91)61(64(3,4)5)77-57(87)14-13-56(86)72-23-30-80-26-17-66(39-80)18-27-81(40-66)37-58(88)71-22-8-21-70-54-34-55(74-42-73-54)82-28-19-67(20-29-82)41-83(38-59(89)78-67)52-33-50(68)48(31-51(52)69)35-79-24-15-65(6,7)16-25-79/h9-12,31,33-34,42-44,49,53,61,85H,8,13-30,32,35-41H2,1-7H3,(H,71,88)(H,72,86)(H,76,90)(H,77,87)(H,78,89)(H,70,73,74)/t44-,49+,53-,61+,66+/m0/s1
• InChIKey: KZRHRKIERDFZQA-OGPRGRHQSA-N
• XLogP: 5.37
• TPSA: 252.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1292.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The IUPAC name of N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (CID 174281631) is N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCN2CC[C@@]3(CCN(CC(=O)NCCCNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)C3)C2)C(C)(C)C)cc1.

What is the InChIKey of N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The InChIKey is KZRHRKIERDFZQA-OGPRGRHQSA-N. The full InChI is InChI=1S/C67H95F2N15O7S/c1-44(46-9-11-47(12-10-46)60-45(2)75-43-92-60)76-62(90)53-32-49(85)36-84(53)63(91)61(64(3,4)5)77-57(87)14-13-56(86)72-23-30-80-26-17-66(39-80)18-27-81(40-66)37-58(88)71-22-8-21-70-54-34-55(74-42-73-54)82-28-19-67(20-29-82)41-83(38-59(89)78-67)52-33-50(68)48(31-51(52)69)35-79-24-15-65(6,7)16-25-79/h9-12,31,33-34,42-44,49,53,61,85H,8,13-30,32,35-41H2,1-7H3,(H,71,88)(H,72,86)(H,76,90)(H,77,87)(H,78,89)(H,70,73,74)/t44-,49+,53-,61+,66+/m0/s1.

What are the key properties of N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide has a molecular weight of 1292.66 g/mol, XLogP of 5.37, 23 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5R)-2-[2-[3-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propylamino]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 174281631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).