2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide

C55H73N13O7S — CID 134509332

About 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide

2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 134509332) has the molecular formula C55H73N13O7S and a molecular weight of 1060.34 g/mol. Its IUPAC name is 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide
• PubChem CID: 134509332
• Molecular Formula: C55H73N13O7S
• Molecular Weight: 1060.34 g/mol
• Exact Mass: 1059.55
• IUPAC Name: 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCC(COc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C55H73N13O7S/c1-32-33(2)65-66-48(32)64-49-41-25-46(76(73,74)55(4,5)6)45(26-43(41)59-31-60-49)75-30-35-20-22-67(23-21-35)54-57-27-38(28-58-54)51(70)61-39-24-44(52(71)62-42-19-13-17-36-14-11-12-18-40(36)42)68(29-39)53(72)47(37-15-9-8-10-16-37)63-50(69)34(3)56-7/h11-12,14,18,25-28,31,34-35,37,39,42,44,47,56H,8-10,13,15-17,19-24,29-30H2,1-7H3,(H,61,70)(H,62,71)(H,63,69)(H2,59,60,64,65,66)/t34-,39-,42+,44-,47?/m0/s1
• InChIKey: PLVMPJGKVIOBGE-UMTOQRIFSA-N
• XLogP: 5.94
• TPSA: 258.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.34
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 134509332) is 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCC(COc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide?

The InChIKey is PLVMPJGKVIOBGE-UMTOQRIFSA-N. The full InChI is InChI=1S/C55H73N13O7S/c1-32-33(2)65-66-48(32)64-49-41-25-46(76(73,74)55(4,5)6)45(26-43(41)59-31-60-49)75-30-35-20-22-67(23-21-35)54-57-27-38(28-58-54)51(70)61-39-24-44(52(71)62-42-19-13-17-36-14-11-12-18-40(36)42)68(29-39)53(72)47(37-15-9-8-10-16-37)63-50(69)34(3)56-7/h11-12,14,18,25-28,31,34-35,37,39,42,44,47,56H,8-10,13,15-17,19-24,29-30H2,1-7H3,(H,61,70)(H,62,71)(H,63,69)(H2,59,60,64,65,66)/t34-,39-,42+,44-,47?/m0/s1.

What are the key properties of 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide?

2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 1060.34 g/mol, XLogP of 5.94, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 134509332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).