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

C23H26N6O2 — CID 135921396

IUPAC[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCNCC1
InChIInChI=1S/C23H26N6O2/c30-20-8-4-2-6-17(20)22-27-18-7-3-1-5-16(18)21(28-22)26-15-13-19(25-14-15)23(31)29-11-9-24-10-12-29/h1-8,15,19,24-25,30H,9-14H2,(H,26,27,28)/t15-,19+/m0/s1
InChIKeyOCVHDXLCRFGXQC-HNAYVOBHSA-N
MW418.50 g/mol
LogP1.58
Rot. Bonds4

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

[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 135921396) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID135921396
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCNCC1
InChIInChI=1S/C23H26N6O2/c30-20-8-4-2-6-17(20)22-27-18-7-3-1-5-16(18)21(28-22)26-15-13-19(25-14-15)23(31)29-11-9-24-10-12-29/h1-8,15,19,24-25,30H,9-14H2,(H,26,27,28)/t15-,19+/m0/s1
InChIKeyOCVHDXLCRFGXQC-HNAYVOBHSA-N
XLogP1.58
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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]-piperazin-1-ylmethanone?
The IUPAC name of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 135921396) is [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone is O=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCNCC1.
What is the InChIKey of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is OCVHDXLCRFGXQC-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H26N6O2/c30-20-8-4-2-6-17(20)22-27-18-7-3-1-5-16(18)21(28-22)26-15-13-19(25-14-15)23(31)29-11-9-24-10-12-29/h1-8,15,19,24-25,30H,9-14H2,(H,26,27,28)/t15-,19+/m0/s1.
What are the key properties of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 418.50 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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]-piperazin-1-ylmethanone is sourced from PubChem (CID 135921396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).