6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide

C49H65F3N12O8 — CID 167464077

IUPAC6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)c2cc(NCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)ncn2)C1
InChIInChI=1S/C49H65F3N12O8/c1-31(2)62(3)34-8-10-41(64-15-11-38(48(64)68)60-45-35-24-33(49(50,51)52)7-9-37(35)56-30-59-45)39(25-34)61-47(67)40-27-42(58-29-57-40)54-13-16-69-18-20-71-22-23-72-21-19-70-17-14-55-46(66)36-26-43(65)63(4)44(36)32-6-5-12-53-28-32/h5-7,9,12,24,27-31,34,36,38-39,41,44H,8,10-11,13-23,25-26H2,1-4H3,(H,55,66)(H,61,67)(H,54,57,58)(H,56,59,60)/t34-,36+,38+,39-,41+,44-/m1/s1
InChIKeyBMKNDCZGXFRNKZ-QEIJMWLCSA-N
MW1007.13 g/mol
LogP3.72
Rot. Bonds25

About 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide

6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide (PubChem CID 167464077) has the molecular formula C49H65F3N12O8 and a molecular weight of 1007.13 g/mol. Its IUPAC name is 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide
PubChem CID167464077
Molecular FormulaC49H65F3N12O8
Molecular Weight1007.13 g/mol
Exact Mass1006.50
IUPAC Name6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)c2cc(NCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)ncn2)C1
InChIInChI=1S/C49H65F3N12O8/c1-31(2)62(3)34-8-10-41(64-15-11-38(48(64)68)60-45-35-24-33(49(50,51)52)7-9-37(35)56-30-59-45)39(25-34)61-47(67)40-27-42(58-29-57-40)54-13-16-69-18-20-71-22-23-72-21-19-70-17-14-55-46(66)36-26-43(65)63(4)44(36)32-6-5-12-53-28-32/h5-7,9,12,24,27-31,34,36,38-39,41,44H,8,10-11,13-23,25-26H2,1-4H3,(H,55,66)(H,61,67)(H,54,57,58)(H,56,59,60)/t34-,36+,38+,39-,41+,44-/m1/s1
InChIKeyBMKNDCZGXFRNKZ-QEIJMWLCSA-N
XLogP3.72
TPSA227.49 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.13
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide (CID 167464077) is 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)c2cc(NCCOCCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)ncn2)C1.
What is the InChIKey of 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide?
The InChIKey is BMKNDCZGXFRNKZ-QEIJMWLCSA-N. The full InChI is InChI=1S/C49H65F3N12O8/c1-31(2)62(3)34-8-10-41(64-15-11-38(48(64)68)60-45-35-24-33(49(50,51)52)7-9-37(35)56-30-59-45)39(25-34)61-47(67)40-27-42(58-29-57-40)54-13-16-69-18-20-71-22-23-72-21-19-70-17-14-55-46(66)36-26-43(65)63(4)44(36)32-6-5-12-53-28-32/h5-7,9,12,24,27-31,34,36,38-39,41,44H,8,10-11,13-23,25-26H2,1-4H3,(H,55,66)(H,61,67)(H,54,57,58)(H,56,59,60)/t34-,36+,38+,39-,41+,44-/m1/s1.
What are the key properties of 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide?
6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide has a molecular weight of 1007.13 g/mol, XLogP of 3.72, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 167464077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).