(2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide

C26H25N5O2 — CID 135921392

IUPAC(2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1
InChIInChI=1S/C26H25N5O2/c32-23-13-7-5-11-20(23)25-30-21-12-6-4-10-19(21)24(31-25)29-18-14-22(27-16-18)26(33)28-15-17-8-2-1-3-9-17/h1-13,18,22,27,32H,14-16H2,(H,28,33)(H,29,30,31)/t18-,22+/m0/s1
InChIKeyUMFUPXADYKHUIZ-PGRDOPGGSA-N
MW439.52 g/mol
LogP3.46
Rot. Bonds6

About (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide

(2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide (PubChem CID 135921392) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide
PubChem CID135921392
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name(2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1
InChIInChI=1S/C26H25N5O2/c32-23-13-7-5-11-20(23)25-30-21-12-6-4-10-19(21)24(31-25)29-18-14-22(27-16-18)26(33)28-15-17-8-2-1-3-9-17/h1-13,18,22,27,32H,14-16H2,(H,28,33)(H,29,30,31)/t18-,22+/m0/s1
InChIKeyUMFUPXADYKHUIZ-PGRDOPGGSA-N
XLogP3.46
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-(4-(Benzylamino)quinazolin-2-yl)phenol
CID 915456
2-{4-[(3s)-Pyrrolidin-3-Ylamino]quinazolin-2-Yl}phenol
CID 135566381
2-[4-(1-Pyrrolidinyl)-2-quinazolinyl]phenol
CID 781262
4-(4-Pyrrolidin-1-yl-quinazolin-2-ylamino)-phenol
CID 6602552
(6E)-6-[4-(4-hydroxyanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
CID 951145
6-[4-(1-phenylethylamino)-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone
CID 2884035
3-[[4-(Benzylamino)quinazolin-2-yl]amino]phenol
CID 962695
N-(1-(4-(2-hydroxyphenyl)cyclohexyl)azetidin-3-yl)-2-((6-(trifluoromethyl)quinazolin-4-yl)amino)acetamide
CID 54772205
(S)-2-(4-(1-methylpyrrolidin-3-ylamino)quinazolin-2-yl)phenol
CID 135921309
(s)-4-Fluoro-2-(4-(pyrrolidin-3-ylamino)quinazolin-2-yl)phenol
CID 135921336
(s)-4-Chloro-2-(4-(pyrrolidin-3-ylamino)quinazolin-2-yl)phenol
CID 135921357
(S)-4-Methyl-2-(4-(pyrrolidin-3-ylamino)quinazolin-2-yl)phenol
CID 135921361

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide (CID 135921392) is (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1)[C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1.
What is the InChIKey of (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide?
The InChIKey is UMFUPXADYKHUIZ-PGRDOPGGSA-N. The full InChI is InChI=1S/C26H25N5O2/c32-23-13-7-5-11-20(23)25-30-21-12-6-4-10-19(21)24(31-25)29-18-14-22(27-16-18)26(33)28-15-17-8-2-1-3-9-17/h1-13,18,22,27,32H,14-16H2,(H,28,33)(H,29,30,31)/t18-,22+/m0/s1.
What are the key properties of (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide?
(2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-benzyl-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135921392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).