1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide

C59H84F2N12O5S — CID 177194599

About 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide

1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide (PubChem CID 177194599) has the molecular formula C59H84F2N12O5S and a molecular weight of 1111.46 g/mol. Its IUPAC name is 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide
• PubChem CID: 177194599
• Molecular Formula: C59H84F2N12O5S
• Molecular Weight: 1111.46 g/mol
• Exact Mass: 1110.64
• IUPAC Name: 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide
• SMILES: CNC1=CC(C)(N2CCC3(CC2)CN(c2cc(F)c(CN4CCC(C)(C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc2F)CC(=O)N3)N=CN1
• InChI: InChI=1S/C59H84F2N12O5S/c1-39(41-17-19-42(20-18-41)51-40(2)65-38-79-51)67-53(76)46-15-14-26-73(46)54(77)52(56(3,4)5)68-49(74)16-12-10-9-11-13-25-63-55(78)57(6)21-27-70(28-22-57)34-43-31-45(61)47(32-44(43)60)71-35-50(75)69-59(36-71)23-29-72(30-24-59)58(7)33-48(62-8)64-37-66-58/h17-20,31-33,37-39,46,52,62H,9-16,21-30,34-36H2,1-8H3,(H,63,78)(H,64,66)(H,67,76)(H,68,74)(H,69,75)/t39-,46-,52+,58?/m0/s1
• InChIKey: LDZIUTZHBIFKEH-OKUVNTOZSA-N
• XLogP: 7.03
• TPSA: 195.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1111.46
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide (CID 177194599) is 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide is CNC1=CC(C)(N2CCC3(CC2)CN(c2cc(F)c(CN4CCC(C)(C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc2F)CC(=O)N3)N=CN1.

What is the InChIKey of 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide?

The InChIKey is LDZIUTZHBIFKEH-OKUVNTOZSA-N. The full InChI is InChI=1S/C59H84F2N12O5S/c1-39(41-17-19-42(20-18-41)51-40(2)65-38-79-51)67-53(76)46-15-14-26-73(46)54(77)52(56(3,4)5)68-49(74)16-12-10-9-11-13-25-63-55(78)57(6)21-27-70(28-22-57)34-43-31-45(61)47(32-44(43)60)71-35-50(75)69-59(36-71)23-29-72(30-24-59)58(7)33-48(62-8)64-37-66-58/h17-20,31-33,37-39,46,52,62H,9-16,21-30,34-36H2,1-8H3,(H,63,78)(H,64,66)(H,67,76)(H,68,74)(H,69,75)/t39-,46-,52+,58?/m0/s1.

What are the key properties of 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide?

1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide has a molecular weight of 1111.46 g/mol, XLogP of 7.03, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,5-difluoro-4-[9-[4-methyl-6-(methylamino)-1H-pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[8-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 177194599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).