(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

C48H64ClF2N13O7S — CID 155162406

About (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 155162406) has the molecular formula C48H64ClF2N13O7S and a molecular weight of 1040.64 g/mol. Its IUPAC name is (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 155162406
• Molecular Formula: C48H64ClF2N13O7S
• Molecular Weight: 1040.64 g/mol
• Exact Mass: 1039.44
• IUPAC Name: (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2cnc(N3CCN(CCOc4cc5ncnc(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.Cl
• InChI: InChI=1S/C48H63F2N13O7S.ClH/c1-27-28(2)59-60-41(27)58-42-32-21-38(71(67,68)48(7,8)9)37(22-35(32)54-26-55-42)69-19-18-61-14-16-62(17-15-61)46-52-23-31(24-53-46)70-30-20-36(44(65)56-39-33(49)12-11-13-34(39)50)63(25-30)45(66)40(47(4,5)6)57-43(64)29(3)51-10;/h11-13,21-24,26,29-30,36,40,51H,14-20,25H2,1-10H3,(H,56,65)(H,57,64)(H2,54,55,58,59,60);1H/t29-,30-,36-,40+;/m0./s1
• InChIKey: MRQDYVRUOLVQDB-SAHGPEFLSA-N
• XLogP: 5.10
• TPSA: 241.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 155162406) is (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2cnc(N3CCN(CCOc4cc5ncnc(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.Cl.

What is the InChIKey of (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is MRQDYVRUOLVQDB-SAHGPEFLSA-N. The full InChI is InChI=1S/C48H63F2N13O7S.ClH/c1-27-28(2)59-60-41(27)58-42-32-21-38(71(67,68)48(7,8)9)37(22-35(32)54-26-55-42)69-19-18-61-14-16-62(17-15-61)46-52-23-31(24-53-46)70-30-20-36(44(65)56-39-33(49)12-11-13-34(39)50)63(25-30)45(66)40(47(4,5)6)57-43(64)29(3)51-10;/h11-13,21-24,26,29-30,36,40,51H,14-20,25H2,1-10H3,(H,56,65)(H,57,64)(H2,54,55,58,59,60);1H/t29-,30-,36-,40+;/m0./s1.

What are the key properties of (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 1040.64 g/mol, XLogP of 5.10, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 155162406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).