N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide

C28H40F3N7O2 — CID 170129382

IUPACN-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CC(N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(CCCN)nc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C28H40F3N7O2/c1-16(2)37(4)19-8-10-24(23(15-19)33-17(3)39)38-13-11-22(27(38)40)35-26-20-14-18(28(29,30)31)7-9-21(20)34-25(36-26)6-5-12-32/h7,9,14,16,19,22-24H,5-6,8,10-13,15,32H2,1-4H3,(H,33,39)(H,34,35,36)/t19?,22-,23+,24-/m0/s1
InChIKeyZTMSJLHGKQYFSE-RVHGLCJRSA-N
MW563.67 g/mol
LogP3.32
Rot. Bonds9

About N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide

N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide (PubChem CID 170129382) has the molecular formula C28H40F3N7O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide
PubChem CID170129382
Molecular FormulaC28H40F3N7O2
Molecular Weight563.67 g/mol
Exact Mass563.32
IUPAC NameN-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CC(N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(CCCN)nc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C28H40F3N7O2/c1-16(2)37(4)19-8-10-24(23(15-19)33-17(3)39)38-13-11-22(27(38)40)35-26-20-14-18(28(29,30)31)7-9-21(20)34-25(36-26)6-5-12-32/h7,9,14,16,19,22-24H,5-6,8,10-13,15,32H2,1-4H3,(H,33,39)(H,34,35,36)/t19?,22-,23+,24-/m0/s1
InChIKeyZTMSJLHGKQYFSE-RVHGLCJRSA-N
XLogP3.32
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide with MolForge

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Related Compounds

2-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
CID 90981307
N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
CID 91241708
(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 42606912
ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid
CID 175854055
N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
CID 67181859
tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate
CID 169159749
N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide
CID 59218282
tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169159725
[(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68567110
N-[1-[(1S,2R,4R)-2-acetamido-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-6-tert-butylpyridine-2-carboxamide
CID 70887498
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 69036867
(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one
CID 69039723

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide (CID 170129382) is N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide is CC(=O)N[C@@H]1CC(N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(CCCN)nc3ccc(C(F)(F)F)cc23)C1=O.
What is the InChIKey of N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide?
The InChIKey is ZTMSJLHGKQYFSE-RVHGLCJRSA-N. The full InChI is InChI=1S/C28H40F3N7O2/c1-16(2)37(4)19-8-10-24(23(15-19)33-17(3)39)38-13-11-22(27(38)40)35-26-20-14-18(28(29,30)31)7-9-21(20)34-25(36-26)6-5-12-32/h7,9,14,16,19,22-24H,5-6,8,10-13,15,32H2,1-4H3,(H,33,39)(H,34,35,36)/t19?,22-,23+,24-/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide?
N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide has a molecular weight of 563.67 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide is sourced from PubChem (CID 170129382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).