(5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one

C26H27N5O2 — CID 125015746

IUPAC(5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)[C@H](c2ccccc2)CN1
InChIInChI=1S/C26H27N5O2/c32-23-17-26(22(18-29-23)19-6-2-1-3-7-19)10-14-31(15-11-26)24(33)20-8-4-9-21(16-20)30-25-27-12-5-13-28-25/h1-9,12-13,16,22H,10-11,14-15,17-18H2,(H,29,32)(H,27,28,30)/t22-/m0/s1
InChIKeyWVWUYUBCBDCSBW-QFIPXVFZSA-N
MW441.54 g/mol
LogP3.75
Rot. Bonds4

About (5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one

(5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 125015746) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID125015746
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name(5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)[C@H](c2ccccc2)CN1
InChIInChI=1S/C26H27N5O2/c32-23-17-26(22(18-29-23)19-6-2-1-3-7-19)10-14-31(15-11-26)24(33)20-8-4-9-21(16-20)30-25-27-12-5-13-28-25/h1-9,12-13,16,22H,10-11,14-15,17-18H2,(H,29,32)(H,27,28,30)/t22-/m0/s1
InChIKeyWVWUYUBCBDCSBW-QFIPXVFZSA-N
XLogP3.75
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 110151827
(5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one
CID 129457219
(3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149617
(4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one
CID 110151655
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
(5R)-9-[1-(3-bromophenyl)cyclopentanecarbonyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one
CID 151941208
(5R)-5-phenyl-9-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150878767
(5R)-5-phenyl-9-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150878766
(4R)-4-phenyl-8-(pyridazine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97452785
(5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150975583
(6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 124960960
8-(6-methylpyridine-3-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 131662428

Frequently Asked Questions

What is the IUPAC name of (5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one (CID 125015746) is (5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one is O=C1CC2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)[C@H](c2ccccc2)CN1.
What is the InChIKey of (5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is WVWUYUBCBDCSBW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N5O2/c32-23-17-26(22(18-29-23)19-6-2-1-3-7-19)10-14-31(15-11-26)24(33)20-8-4-9-21(16-20)30-25-27-12-5-13-28-25/h1-9,12-13,16,22H,10-11,14-15,17-18H2,(H,29,32)(H,27,28,30)/t22-/m0/s1.
What are the key properties of (5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one?
(5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 441.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-phenyl-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 125015746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).