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

C20H21N5O2 — CID 135921393

IUPAC(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1
InChIInChI=1S/C20H21N5O2/c1-21-20(27)16-10-12(11-22-16)23-18-13-6-2-4-8-15(13)24-19(25-18)14-7-3-5-9-17(14)26/h2-9,12,16,22,26H,10-11H2,1H3,(H,21,27)(H,23,24,25)/t12-,16+/m0/s1
InChIKeyNQUMSXOCWMMPNK-BLLLJJGKSA-N
MW363.42 g/mol
LogP1.89
Rot. Bonds4

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

(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide (PubChem CID 135921393) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide
PubChem CID135921393
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1
InChIInChI=1S/C20H21N5O2/c1-21-20(27)16-10-12(11-22-16)23-18-13-6-2-4-8-15(13)24-19(25-18)14-7-3-5-9-17(14)26/h2-9,12,16,22,26H,10-11H2,1H3,(H,21,27)(H,23,24,25)/t12-,16+/m0/s1
InChIKeyNQUMSXOCWMMPNK-BLLLJJGKSA-N
XLogP1.89
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide (CID 135921393) is (2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1.
What is the InChIKey of (2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is NQUMSXOCWMMPNK-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-21-20(27)16-10-12(11-22-16)23-18-13-6-2-4-8-15(13)24-19(25-18)14-7-3-5-9-17(14)26/h2-9,12,16,22,26H,10-11H2,1H3,(H,21,27)(H,23,24,25)/t12-,16+/m0/s1.
What are the key properties of (2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide?
(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135921393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).