9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C69H82N14O9S — CID 134509531

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 134509531) has the molecular formula C69H82N14O9S and a molecular weight of 1283.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 134509531
• Molecular Formula: C69H82N14O9S
• Molecular Weight: 1283.57 g/mol
• Exact Mass: 1282.61
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCN4CCN(c5ncc(C(=O)N6CCC([C@H](NC(=O)[C@H](C)N(C)C(=O)OCC7c8ccccc8-c8ccccc87)C(=O)N7CCC[C@H]7C(=O)N[C@@H]7CCCc8ccccc87)CC6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C69H82N14O9S/c1-42-43(2)77-78-61(42)76-62-53-36-59(93(89,90)69(4,5)6)58(37-56(53)72-41-73-62)91-35-34-80-30-32-82(33-31-80)67-70-38-47(39-71-67)65(86)81-28-25-46(26-29-81)60(66(87)83-27-15-24-57(83)64(85)74-55-23-14-17-45-16-8-9-18-48(45)55)75-63(84)44(3)79(7)68(88)92-40-54-51-21-12-10-19-49(51)50-20-11-13-22-52(50)54/h8-13,16,18-22,36-39,41,44,46,54-55,57,60H,14-15,17,23-35,40H2,1-7H3,(H,74,85)(H,75,84)(H2,72,73,76,77,78)/t44-,55+,57-,60-/m0/s1
• InChIKey: PICXFXWOMJECOQ-LMQJAFSPSA-N
• XLogP: 8.07
• TPSA: 270.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.57
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 134509531) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is Cc1[nH]nc(Nc2ncnc3cc(OCCN4CCN(c5ncc(C(=O)N6CCC([C@H](NC(=O)[C@H](C)N(C)C(=O)OCC7c8ccccc8-c8ccccc87)C(=O)N7CCC[C@H]7C(=O)N[C@@H]7CCCc8ccccc87)CC6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is PICXFXWOMJECOQ-LMQJAFSPSA-N. The full InChI is InChI=1S/C69H82N14O9S/c1-42-43(2)77-78-61(42)76-62-53-36-59(93(89,90)69(4,5)6)58(37-56(53)72-41-73-62)91-35-34-80-30-32-82(33-31-80)67-70-38-47(39-71-67)65(86)81-28-25-46(26-29-81)60(66(87)83-27-15-24-57(83)64(85)74-55-23-14-17-45-16-8-9-18-48(45)55)75-63(84)44(3)79(7)68(88)92-40-54-51-21-12-10-19-49(51)50-20-11-13-22-52(50)54/h8-13,16,18-22,36-39,41,44,46,54-55,57,60H,14-15,17,23-35,40H2,1-7H3,(H,74,85)(H,75,84)(H2,72,73,76,77,78)/t44-,55+,57-,60-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1283.57 g/mol, XLogP of 8.07, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperidin-4-yl]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 134509531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).