(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide

C26H25N7O2 — CID 59325576

IUPAC(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide
SMILESC#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)NC)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H25N7O2/c1-4-16-5-6-23-18(7-16)12-29-26(32-23)31-20-8-17(19-13-30-33(3)15-19)9-21(10-20)35-22-11-24(28-14-22)25(34)27-2/h1,5-10,12-13,15,22,24,28H,11,14H2,2-3H3,(H,27,34)(H,29,31,32)/t22-,24-/m0/s1
InChIKeyOZRQCJFPVYJVLQ-UPVQGACJSA-N
MW467.53 g/mol
LogP2.61
Rot. Bonds6

About (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide (PubChem CID 59325576) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide
PubChem CID59325576
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide
SMILESC#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)NC)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C26H25N7O2/c1-4-16-5-6-23-18(7-16)12-29-26(32-23)31-20-8-17(19-13-30-33(3)15-19)9-21(10-20)35-22-11-24(28-14-22)25(34)27-2/h1,5-10,12-13,15,22,24,28H,11,14H2,2-3H3,(H,27,34)(H,29,31,32)/t22-,24-/m0/s1
InChIKeyOZRQCJFPVYJVLQ-UPVQGACJSA-N
XLogP2.61
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(1R)-1-[7-(2,4-dimethylquinazolin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241972
US12053473, Example I-84
CID 155548195
N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
CID 59325381
6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325513
(S)-6-ethynyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(1-(2,2,2-trifluoroethyl)pyrrolidin-3-yloxy)phenyl)quinazolin-2-amine
CID 59325523
N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide
CID 59325569
6-ethynyl-8-fluoro-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325605
N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 59325630
N-[3-[2-(dimethylamino)ethoxy]-5-(1-methylpyrazol-4-yl)phenyl]-6-ethynyl-8-fluoroquinazolin-2-amine
CID 59325661
3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide
CID 67081655
N-(3-fluorophenyl)-2-[4-[[7-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67260035
N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine
CID 70864136

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide (CID 59325576) is (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide is C#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)NC)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is OZRQCJFPVYJVLQ-UPVQGACJSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-4-16-5-6-23-18(7-16)12-29-26(32-23)31-20-8-17(19-13-30-33(3)15-19)9-21(10-20)35-22-11-24(28-14-22)25(34)27-2/h1,5-10,12-13,15,22,24,28H,11,14H2,2-3H3,(H,27,34)(H,29,31,32)/t22-,24-/m0/s1.
What are the key properties of (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59325576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).