2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide

C50H68F2N14O6S — CID 134279486

About 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide

2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 134279486) has the molecular formula C50H68F2N14O6S and a molecular weight of 1031.25 g/mol. Its IUPAC name is 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide
• PubChem CID: 134279486
• Molecular Formula: C50H68F2N14O6S
• Molecular Weight: 1031.25 g/mol
• Exact Mass: 1030.51
• IUPAC Name: 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide
• SMILES: CN[C@@H](C)CN[C@H](C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
• InChI: InChI=1S/C50H68F2N14O6S/c1-29(53-10)24-54-42(49(4,5)6)47(69)66-27-33(21-38(66)46(68)60-41-35(51)13-11-14-36(41)52)59-45(67)32-25-55-48(56-26-32)65-18-16-64(17-19-65)15-12-20-72-39-23-37-34(22-40(39)73(70,71)50(7,8)9)44(58-28-57-37)61-43-30(2)31(3)62-63-43/h11,13-14,22-23,25-26,28-29,33,38,42,53-54H,12,15-21,24,27H2,1-10H3,(H,59,67)(H,60,68)(H2,57,58,61,62,63)/t29-,33-,38-,42+/m0/s1
• InChIKey: QLGMAUYDEHUNRK-SWLSXDFRSA-N
• XLogP: 4.90
• TPSA: 244.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.25
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 134279486) is 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide is CN[C@@H](C)CN[C@H](C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C.

What is the InChIKey of 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide?

The InChIKey is QLGMAUYDEHUNRK-SWLSXDFRSA-N. The full InChI is InChI=1S/C50H68F2N14O6S/c1-29(53-10)24-54-42(49(4,5)6)47(69)66-27-33(21-38(66)46(68)60-41-35(51)13-11-14-36(41)52)59-45(67)32-25-55-48(56-26-32)65-18-16-64(17-19-65)15-12-20-72-39-23-37-34(22-40(39)73(70,71)50(7,8)9)44(58-28-57-37)61-43-30(2)31(3)62-63-43/h11,13-14,22-23,25-26,28-29,33,38,42,53-54H,12,15-21,24,27H2,1-10H3,(H,59,67)(H,60,68)(H2,57,58,61,62,63)/t29-,33-,38-,42+/m0/s1.

What are the key properties of 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide?

2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 1031.25 g/mol, XLogP of 4.90, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 134279486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).