N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C28H40F3N5O6 — CID 167979817

IUPACN-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCC(C(=O)NC(C)(C)C)CC3)nc(NC(C)C3CCCO3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N5O4.C2HF3O2/c1-16(20-8-7-13-35-20)27-23-18-14-21(33-5)22(34-6)15-19(18)28-25(29-23)31-11-9-17(10-12-31)24(32)30-26(2,3)4;3-2(4,5)1(6)7/h14-17,20H,7-13H2,1-6H3,(H,30,32)(H,27,28,29);(H,6,7)
InChIKeyLRKSZFQSIBDABZ-UHFFFAOYSA-N
MW599.65 g/mol
LogP4.39
Rot. Bonds7

About N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167979817) has the molecular formula C28H40F3N5O6 and a molecular weight of 599.65 g/mol. Its IUPAC name is N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167979817
Molecular FormulaC28H40F3N5O6
Molecular Weight599.65 g/mol
Exact Mass599.29
IUPAC NameN-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCC(C(=O)NC(C)(C)C)CC3)nc(NC(C)C3CCCO3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N5O4.C2HF3O2/c1-16(20-8-7-13-35-20)27-23-18-14-21(33-5)22(34-6)15-19(18)28-25(29-23)31-11-9-17(10-12-31)24(32)30-26(2,3)4;3-2(4,5)1(6)7/h14-17,20H,7-13H2,1-6H3,(H,30,32)(H,27,28,29);(H,6,7)
InChIKeyLRKSZFQSIBDABZ-UHFFFAOYSA-N
XLogP4.39
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.65
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 167979817) is N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc2nc(N3CCC(C(=O)NC(C)(C)C)CC3)nc(NC(C)C3CCCO3)c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LRKSZFQSIBDABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4.C2HF3O2/c1-16(20-8-7-13-35-20)27-23-18-14-21(33-5)22(34-6)15-19(18)28-25(29-23)31-11-9-17(10-12-31)24(32)30-26(2,3)4;3-2(4,5)1(6)7/h14-17,20H,7-13H2,1-6H3,(H,30,32)(H,27,28,29);(H,6,7).
What are the key properties of N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.65 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[6,7-dimethoxy-4-[1-(oxolan-2-yl)ethylamino]quinazolin-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167979817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).