(2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one

C26H33ClN6O2 — CID 165007875

IUPAC(2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one
SMILESC=C1Nc2ncnc(N3C4CCC3CN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)C4)c2[C@@H](C)O1
InChIInChI=1S/C26H33ClN6O2/c1-15(2)28-11-22(18-5-7-19(27)8-6-18)26(34)32-12-20-9-10-21(13-32)33(20)25-23-16(3)35-17(4)31-24(23)29-14-30-25/h5-8,14-16,20-22,28H,4,9-13H2,1-3H3,(H,29,30,31)/t16-,20?,21?,22-/m1/s1
InChIKeyCTADPANOSCWITE-RQTSHOTFSA-N
MW497.04 g/mol
LogP4.07
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 165007875) has the molecular formula C26H33ClN6O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID165007875
Molecular FormulaC26H33ClN6O2
Molecular Weight497.04 g/mol
Exact Mass496.24
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one
SMILESC=C1Nc2ncnc(N3C4CCC3CN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)C4)c2[C@@H](C)O1
InChIInChI=1S/C26H33ClN6O2/c1-15(2)28-11-22(18-5-7-19(27)8-6-18)26(34)32-12-20-9-10-21(13-32)33(20)25-23-16(3)35-17(4)31-24(23)29-14-30-25/h5-8,14-16,20-22,28H,4,9-13H2,1-3H3,(H,29,30,31)/t16-,20?,21?,22-/m1/s1
InChIKeyCTADPANOSCWITE-RQTSHOTFSA-N
XLogP4.07
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Related Compounds

(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 154663238
(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 154663193
Akt-IN-13
CID 154663213
(5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038014
(4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 155038021
(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038026
4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one
CID 164762103
(5R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 164762118
(4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 164762142
4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
CID 165095065
(5R)-4-[(1S,6R)-5-[(2S)-3-amino-2-(4-chlorophenyl)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 168283917
(4S)-5-[(1R,5S)-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 168276324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one (CID 165007875) is (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one is C=C1Nc2ncnc(N3C4CCC3CN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)C4)c2[C@@H](C)O1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is CTADPANOSCWITE-RQTSHOTFSA-N. The full InChI is InChI=1S/C26H33ClN6O2/c1-15(2)28-11-22(18-5-7-19(27)8-6-18)26(34)32-12-20-9-10-21(13-32)33(20)25-23-16(3)35-17(4)31-24(23)29-14-30-25/h5-8,14-16,20-22,28H,4,9-13H2,1-3H3,(H,29,30,31)/t16-,20?,21?,22-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 497.04 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[8-[(4R)-4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 165007875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).