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

C24H27N5O2 — CID 135921410

IUPAC[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCCCC1
InChIInChI=1S/C24H27N5O2/c30-21-11-5-3-9-18(21)23-27-19-10-4-2-8-17(19)22(28-23)26-16-14-20(25-15-16)24(31)29-12-6-1-7-13-29/h2-5,8-11,16,20,25,30H,1,6-7,12-15H2,(H,26,27,28)/t16-,20+/m0/s1
InChIKeyDXQOWMSKTVKNPH-OXJNMPFZSA-N
MW417.51 g/mol
LogP3.16
Rot. Bonds4

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

[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 135921410) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID135921410
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCCCC1
InChIInChI=1S/C24H27N5O2/c30-21-11-5-3-9-18(21)23-27-19-10-4-2-8-17(19)22(28-23)26-16-14-20(25-15-16)24(31)29-12-6-1-7-13-29/h2-5,8-11,16,20,25,30H,1,6-7,12-15H2,(H,26,27,28)/t16-,20+/m0/s1
InChIKeyDXQOWMSKTVKNPH-OXJNMPFZSA-N
XLogP3.16
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.16
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]-piperidin-1-ylmethanone?
The IUPAC name of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 135921410) is [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone is O=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCCCC1.
What is the InChIKey of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is DXQOWMSKTVKNPH-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H27N5O2/c30-21-11-5-3-9-18(21)23-27-19-10-4-2-8-17(19)22(28-23)26-16-14-20(25-15-16)24(31)29-12-6-1-7-13-29/h2-5,8-11,16,20,25,30H,1,6-7,12-15H2,(H,26,27,28)/t16-,20+/m0/s1.
What are the key properties of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 417.51 g/mol, XLogP of 3.16, 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]-piperidin-1-ylmethanone is sourced from PubChem (CID 135921410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).