methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate

C26H24N6O3 — CID 59325595

IUPACmethyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate
SMILESC#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)OC)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H24N6O3/c1-4-16-5-6-23-18(7-16)12-28-26(31-23)30-20-8-17(19-13-29-32(2)15-19)9-21(10-20)35-22-11-24(27-14-22)25(33)34-3/h1,5-10,12-13,15,22,24,27H,11,14H2,2-3H3,(H,28,30,31)/t22-,24-/m0/s1
InChIKeyDEOZCGCIDJWZLT-UPVQGACJSA-N
MW468.52 g/mol
LogP3.04
Rot. Bonds6

About methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate (PubChem CID 59325595) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate
PubChem CID59325595
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Namemethyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate
SMILESC#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)OC)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H24N6O3/c1-4-16-5-6-23-18(7-16)12-28-26(31-23)30-20-8-17(19-13-29-32(2)15-19)9-21(10-20)35-22-11-24(27-14-22)25(33)34-3/h1,5-10,12-13,15,22,24,27H,11,14H2,2-3H3,(H,28,30,31)/t22-,24-/m0/s1
InChIKeyDEOZCGCIDJWZLT-UPVQGACJSA-N
XLogP3.04
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate (CID 59325595) is methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate is C#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)OC)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate?
The InChIKey is DEOZCGCIDJWZLT-UPVQGACJSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-4-16-5-6-23-18(7-16)12-28-26(31-23)30-20-8-17(19-13-29-32(2)15-19)9-21(10-20)35-22-11-24(27-14-22)25(33)34-3/h1,5-10,12-13,15,22,24,27H,11,14H2,2-3H3,(H,28,30,31)/t22-,24-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate has a molecular weight of 468.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59325595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).