[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C23H25N5O2 — CID 135921395

IUPAC[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCCC1
InChIInChI=1S/C23H25N5O2/c29-20-10-4-2-8-17(20)22-26-18-9-3-1-7-16(18)21(27-22)25-15-13-19(24-14-15)23(30)28-11-5-6-12-28/h1-4,7-10,15,19,24,29H,5-6,11-14H2,(H,25,26,27)/t15-,19+/m0/s1
InChIKeyZISBRRRXYVIONH-HNAYVOBHSA-N
MW403.49 g/mol
LogP2.77
Rot. Bonds4

About [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 135921395) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID135921395
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCCC1
InChIInChI=1S/C23H25N5O2/c29-20-10-4-2-8-17(20)22-26-18-9-3-1-7-16(18)21(27-22)25-15-13-19(24-14-15)23(30)28-11-5-6-12-28/h1-4,7-10,15,19,24,29H,5-6,11-14H2,(H,25,26,27)/t15-,19+/m0/s1
InChIKeyZISBRRRXYVIONH-HNAYVOBHSA-N
XLogP2.77
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
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]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 135921395) is [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCCC1.
What is the InChIKey of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZISBRRRXYVIONH-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H25N5O2/c29-20-10-4-2-8-17(20)22-26-18-9-3-1-7-16(18)21(27-22)25-15-13-19(24-14-15)23(30)28-11-5-6-12-28/h1-4,7-10,15,19,24,29H,5-6,11-14H2,(H,25,26,27)/t15-,19+/m0/s1.
What are the key properties of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 403.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 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]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 135921395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).