(4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one

C27H28FN5O2 — CID 110150884

IUPAC(4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3C[C@@H](c4cccc(F)c4)[C@@]4(CCCC(=O)N4)C3)c2)n1
InChIInChI=1S/C27H28FN5O2/c1-17-12-18(2)30-26(29-17)31-22-9-4-7-20(14-22)25(35)33-15-23(19-6-3-8-21(28)13-19)27(16-33)11-5-10-24(34)32-27/h3-4,6-9,12-14,23H,5,10-11,15-16H2,1-2H3,(H,32,34)(H,29,30,31)/t23-,27+/m0/s1
InChIKeyKMNZJAAFVBOSFT-WNCULLNHSA-N
MW473.55 g/mol
LogP4.25
Rot. Bonds4

About (4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one

(4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 110150884) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is (4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one
PubChem CID110150884
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name(4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3C[C@@H](c4cccc(F)c4)[C@@]4(CCCC(=O)N4)C3)c2)n1
InChIInChI=1S/C27H28FN5O2/c1-17-12-18(2)30-26(29-17)31-22-9-4-7-20(14-22)25(35)33-15-23(19-6-3-8-21(28)13-19)27(16-33)11-5-10-24(34)32-27/h3-4,6-9,12-14,23H,5,10-11,15-16H2,1-2H3,(H,32,34)(H,29,30,31)/t23-,27+/m0/s1
InChIKeyKMNZJAAFVBOSFT-WNCULLNHSA-N
XLogP4.25
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one
CID 110151655
(4R,5S)-4-(3-fluorophenyl)-2-(1-phenylcyclopentanecarbonyl)-2,6-diazaspiro[4.5]decan-7-one
CID 110148310
(4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 155984302
(4R,5S)-4-(4-fluorophenyl)-2-[1-(3-fluorophenyl)cyclopentanecarbonyl]-2,6-diazaspiro[4.5]decan-7-one
CID 110148318
(4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one
CID 129458876
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(3S)-3-[(3-fluorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 129458544
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
(4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one
CID 92566013
(4R,5S)-2-(cyclopropanecarbonyl)-4-(3,4-difluorophenyl)-2,6-diazaspiro[4.5]decan-7-one
CID 92568241
(4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 92562784
(3S)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124986297
(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047662

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one?
The IUPAC name of (4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one (CID 110150884) is (4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for (4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one?
The canonical SMILES for (4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one is Cc1cc(C)nc(Nc2cccc(C(=O)N3C[C@@H](c4cccc(F)c4)[C@@]4(CCCC(=O)N4)C3)c2)n1.
What is the InChIKey of (4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one?
The InChIKey is KMNZJAAFVBOSFT-WNCULLNHSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-17-12-18(2)30-26(29-17)31-22-9-4-7-20(14-22)25(35)33-15-23(19-6-3-8-21(28)13-19)27(16-33)11-5-10-24(34)32-27/h3-4,6-9,12-14,23H,5,10-11,15-16H2,1-2H3,(H,32,34)(H,29,30,31)/t23-,27+/m0/s1.
What are the key properties of (4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one?
(4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 473.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 110150884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).