tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate

C26H34N6O3 — CID 151058379

IUPACtert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2cc(N)nc3cc(-c4ccnn4C4CCCCO4)ccc23)C1
InChIInChI=1S/C26H34N6O3/c1-26(2,3)35-25(33)31-12-10-18(16-31)29-21-15-23(27)30-20-14-17(7-8-19(20)21)22-9-11-28-32(22)24-6-4-5-13-34-24/h7-9,11,14-15,18,24H,4-6,10,12-13,16H2,1-3H3,(H3,27,29,30)/t18-,24?/m0/s1
InChIKeyMFQDUWRDUQUDIR-VEXWJQHLSA-N
MW478.60 g/mol
LogP4.80
Rot. Bonds4

About tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 151058379) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID151058379
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Nametert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2cc(N)nc3cc(-c4ccnn4C4CCCCO4)ccc23)C1
InChIInChI=1S/C26H34N6O3/c1-26(2,3)35-25(33)31-12-10-18(16-31)29-21-15-23(27)30-20-14-17(7-8-19(20)21)22-9-11-28-32(22)24-6-4-5-13-34-24/h7-9,11,14-15,18,24H,4-6,10,12-13,16H2,1-3H3,(H3,27,29,30)/t18-,24?/m0/s1
InChIKeyMFQDUWRDUQUDIR-VEXWJQHLSA-N
XLogP4.80
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate (CID 151058379) is tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2cc(N)nc3cc(-c4ccnn4C4CCCCO4)ccc23)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is MFQDUWRDUQUDIR-VEXWJQHLSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-26(2,3)35-25(33)31-12-10-18(16-31)29-21-15-23(27)30-20-14-17(7-8-19(20)21)22-9-11-28-32(22)24-6-4-5-13-34-24/h7-9,11,14-15,18,24H,4-6,10,12-13,16H2,1-3H3,(H3,27,29,30)/t18-,24?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151058379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).